bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

C34H30O7 — CID 174847074

IUPACbis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O)c(O)c1.O=C(O)O.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.C9H8O4.CH2O3/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;10-7-3-1-6(5-8(7)11)2-4-9(12)13;2-1(3)4/h2*1-10H;1-5,10-11H,(H,12,13);(H2,2,3,4)/b;;4-2+;
InChIKeyIFAZNILXFLCYTA-LLMIBPSBSA-N
MW550.61 g/mol
LogP8.13
Rot. Bonds4

About bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 174847074) has the molecular formula C34H30O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Namebis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
PubChem CID174847074
Molecular FormulaC34H30O7
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC Namebis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O)c(O)c1.O=C(O)O.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C12H10.C9H8O4.CH2O3/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;10-7-3-1-6(5-8(7)11)2-4-9(12)13;2-1(3)4/h2*1-10H;1-5,10-11H,(H,12,13);(H2,2,3,4)/b;;4-2+;
InChIKeyIFAZNILXFLCYTA-LLMIBPSBSA-N
XLogP8.13
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 58.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
CID 54370841
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11595696
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-(3-hydroxy-4-nitrosophenyl)prop-2-enoic acid
CID 88958363
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195

Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CID 174847074) is bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(O)c(O)c1.O=C(O)O.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The InChIKey is IFAZNILXFLCYTA-LLMIBPSBSA-N. The full InChI is InChI=1S/2C12H10.C9H8O4.CH2O3/c2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;10-7-3-1-6(5-8(7)11)2-4-9(12)13;2-1(3)4/h2*1-10H;1-5,10-11H,(H,12,13);(H2,2,3,4)/b;;4-2+;.
What are the key properties of bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid has a molecular weight of 550.61 g/mol, XLogP of 8.13, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 174847074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).