(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid

C105H84O24 — CID 159438290

IUPAC(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(O)cc2)(c2ccc(CC(=O)/C=C/C(=O)O)cc2)c2cc(O)c(O)c(O)c2)cc1.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(CC(=O)/C=C/C(=O)O)cc2)cc1.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(CC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C35H28O10.C35H28O8.C35H28O6/c36-27-11-9-25(10-12-27)35(26-19-30(39)34(45)31(40)20-26,23-5-1-21(2-6-23)17-28(37)13-15-32(41)42)24-7-3-22(4-8-24)18-29(38)14-16-33(43)44;36-29-13-9-27(10-14-29)35(28-11-15-30(37)16-12-28,25-5-1-23(2-6-25)21-31(38)17-19-33(40)41)26-7-3-24(4-8-26)22-32(39)18-20-34(42)43;36-31(19-21-33(38)39)23-25-11-15-29(16-12-25)35(27-7-3-1-4-8-27,28-9-5-2-6-10-28)30-17-13-26(14-18-30)24-32(37)20-22-34(40)41/h1-16,19-20,36,39-40,45H,17-18H2,(H,41,42)(H,43,44);1-20,36-37H,21-22H2,(H,40,41)(H,42,43);1-22H,23-24H2,(H,38,39)(H,40,41)/b15-13+,16-14+;19-17+,20-18+;21-19+,22-20+
InChIKeyLRVVIIUCKZGQNF-RTMZNQNBSA-N
MW1729.80 g/mol
LogP14.96
Rot. Bonds36

About (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid

(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid (PubChem CID 159438290) has the molecular formula C105H84O24 and a molecular weight of 1729.80 g/mol. Its IUPAC name is (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid
PubChem CID159438290
Molecular FormulaC105H84O24
Molecular Weight1729.80 g/mol
Exact Mass1728.54
IUPAC Name(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(O)cc2)(c2ccc(CC(=O)/C=C/C(=O)O)cc2)c2cc(O)c(O)c(O)c2)cc1.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(CC(=O)/C=C/C(=O)O)cc2)cc1.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(CC(=O)/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C35H28O10.C35H28O8.C35H28O6/c36-27-11-9-25(10-12-27)35(26-19-30(39)34(45)31(40)20-26,23-5-1-21(2-6-23)17-28(37)13-15-32(41)42)24-7-3-22(4-8-24)18-29(38)14-16-33(43)44;36-29-13-9-27(10-14-29)35(28-11-15-30(37)16-12-28,25-5-1-23(2-6-25)21-31(38)17-19-33(40)41)26-7-3-24(4-8-26)22-32(39)18-20-34(42)43;36-31(19-21-33(38)39)23-25-11-15-29(16-12-25)35(27-7-3-1-4-8-27,28-9-5-2-6-10-28)30-17-13-26(14-18-30)24-32(37)20-22-34(40)41/h1-16,19-20,36,39-40,45H,17-18H2,(H,41,42)(H,43,44);1-20,36-37H,21-22H2,(H,40,41)(H,42,43);1-22H,23-24H2,(H,38,39)(H,40,41)/b15-13+,16-14+;19-17+,20-18+;21-19+,22-20+
InChIKeyLRVVIIUCKZGQNF-RTMZNQNBSA-N
XLogP14.96
TPSA447.60 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001729.80
LogP ≤ 514.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid with MolForge

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Related Compounds

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(Z)-5-naphthalen-2-yl-4-oxopent-2-enoic acid
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4-tert-butylbenzene-1,2-diol;phenol
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CID 89040248
4-[(4-tritylphenyl)methoxymethyl]benzoic acid
CID 174525236
(Z)-5-[4-(4-aminophenyl)sulfonylphenyl]-4-oxopent-2-enoic acid
CID 159748822
benzene;3-(4-hydroxyphenyl)-2-oxopropanoic acid
CID 175418924
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CID 157202015

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid?
The IUPAC name of (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid (CID 159438290) is (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid.
What is the SMILES notation for (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid?
The canonical SMILES for (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid is O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(O)cc2)(c2ccc(CC(=O)/C=C/C(=O)O)cc2)c2cc(O)c(O)c(O)c2)cc1.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(CC(=O)/C=C/C(=O)O)cc2)cc1.O=C(O)/C=C/C(=O)Cc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(CC(=O)/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid?
The InChIKey is LRVVIIUCKZGQNF-RTMZNQNBSA-N. The full InChI is InChI=1S/C35H28O10.C35H28O8.C35H28O6/c36-27-11-9-25(10-12-27)35(26-19-30(39)34(45)31(40)20-26,23-5-1-21(2-6-23)17-28(37)13-15-32(41)42)24-7-3-22(4-8-24)18-29(38)14-16-33(43)44;36-29-13-9-27(10-14-29)35(28-11-15-30(37)16-12-28,25-5-1-23(2-6-25)21-31(38)17-19-33(40)41)26-7-3-24(4-8-26)22-32(39)18-20-34(42)43;36-31(19-21-33(38)39)23-25-11-15-29(16-12-25)35(27-7-3-1-4-8-27,28-9-5-2-6-10-28)30-17-13-26(14-18-30)24-32(37)20-22-34(40)41/h1-16,19-20,36,39-40,45H,17-18H2,(H,41,42)(H,43,44);1-20,36-37H,21-22H2,(H,40,41)(H,42,43);1-22H,23-24H2,(H,38,39)(H,40,41)/b15-13+,16-14+;19-17+,20-18+;21-19+,22-20+.
What are the key properties of (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid?
(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid has a molecular weight of 1729.80 g/mol, XLogP of 14.96, 36 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-bis(4-hydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-diphenylmethyl]phenyl]-4-oxopent-2-enoic acid;(E)-5-[4-[[4-[(E)-4-carboxy-2-oxobut-3-enyl]phenyl]-(4-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methyl]phenyl]-4-oxopent-2-enoic acid is sourced from PubChem (CID 159438290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).