(E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

C34H22O8 — CID 90366804

IUPAC(E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C#Cc2ccc(C#Cc3cc(/C=C/C(=O)O)cc(/C=C/C(=O)O)c3)cc2)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C34H22O8/c35-31(36)13-9-27-17-25(18-28(21-27)10-14-32(37)38)7-5-23-1-2-24(4-3-23)6-8-26-19-29(11-15-33(39)40)22-30(20-26)12-16-34(41)42/h1-4,9-22H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/b13-9+,14-10+,15-11+,16-12+
InChIKeyXZQRFHWTITXTLW-KUWVSJDVSA-N
MW558.54 g/mol
LogP4.88
Rot. Bonds8

About (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid (PubChem CID 90366804) has the molecular formula C34H22O8 and a molecular weight of 558.54 g/mol. Its IUPAC name is (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
PubChem CID90366804
Molecular FormulaC34H22O8
Molecular Weight558.54 g/mol
Exact Mass558.13
IUPAC Name(E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C#Cc2ccc(C#Cc3cc(/C=C/C(=O)O)cc(/C=C/C(=O)O)c3)cc2)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C34H22O8/c35-31(36)13-9-27-17-25(18-28(21-27)10-14-32(37)38)7-5-23-1-2-24(4-3-23)6-8-26-19-29(11-15-33(39)40)22-30(20-26)12-16-34(41)42/h1-4,9-22H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/b13-9+,14-10+,15-11+,16-12+
InChIKeyXZQRFHWTITXTLW-KUWVSJDVSA-N
XLogP4.88
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

azane;3-phenylprop-2-enoic acid
CID 66894546
(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid
CID 19786981
3-[4-[[4-(2-phenylethynyl)phenyl]methylideneamino]phenyl]prop-2-enoic acid
CID 4024879
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-3-phenylprop-2-enoic acid
CID 5372954
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid (CID 90366804) is (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C#Cc2ccc(C#Cc3cc(/C=C/C(=O)O)cc(/C=C/C(=O)O)c3)cc2)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
The InChIKey is XZQRFHWTITXTLW-KUWVSJDVSA-N. The full InChI is InChI=1S/C34H22O8/c35-31(36)13-9-27-17-25(18-28(21-27)10-14-32(37)38)7-5-23-1-2-24(4-3-23)6-8-26-19-29(11-15-33(39)40)22-30(20-26)12-16-34(41)42/h1-4,9-22H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/b13-9+,14-10+,15-11+,16-12+.
What are the key properties of (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid has a molecular weight of 558.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-[4-[2-[3,5-bis[(E)-2-carboxyethenyl]phenyl]ethynyl]phenyl]ethynyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90366804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).