(E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid

C33H28O7 — CID 118583102

IUPAC(E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid
SMILESCC(=O)/C=C/c1cc(/C=C/C(=O)O)cc(-c2cc(C)c(-c3cc(/C=C/C(=O)O)cc(/C=C/C(=O)O)c3)cc2C)c1
InChIInChI=1S/C33H28O7/c1-20-13-30(28-18-25(7-10-32(37)38)15-26(19-28)8-11-33(39)40)21(2)12-29(20)27-16-23(5-4-22(3)34)14-24(17-27)6-9-31(35)36/h4-19H,1-3H3,(H,35,36)(H,37,38)(H,39,40)/b5-4+,9-6+,10-7+,11-8+
InChIKeyFHDMRUQMEDKEAJ-SYESZVDFSA-N
MW536.58 g/mol
LogP6.53
Rot. Bonds10

About (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid (PubChem CID 118583102) has the molecular formula C33H28O7 and a molecular weight of 536.58 g/mol. Its IUPAC name is (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid
PubChem CID118583102
Molecular FormulaC33H28O7
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC Name(E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid
SMILESCC(=O)/C=C/c1cc(/C=C/C(=O)O)cc(-c2cc(C)c(-c3cc(/C=C/C(=O)O)cc(/C=C/C(=O)O)c3)cc2C)c1
InChIInChI=1S/C33H28O7/c1-20-13-30(28-18-25(7-10-32(37)38)15-26(19-28)8-11-33(39)40)21(2)12-29(20)27-16-23(5-4-22(3)34)14-24(17-27)6-9-31(35)36/h4-19H,1-3H3,(H,35,36)(H,37,38)(H,39,40)/b5-4+,9-6+,10-7+,11-8+
InChIKeyFHDMRUQMEDKEAJ-SYESZVDFSA-N
XLogP6.53
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[3-(3-methylphenyl)phenyl]prop-2-enoic acid
CID 87253241
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
(E)-4-(3,5-dibromophenyl)but-3-en-2-one
CID 102304854
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137804
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
CID 155030375
3-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 74580384
(E)-3-[3-[5-[6-[3,5-bis[(E)-2-carboxyethenyl]phenyl]-3-pyridinyl]-2-pyridinyl]-5-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
CID 90366795
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid (CID 118583102) is (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid is CC(=O)/C=C/c1cc(/C=C/C(=O)O)cc(-c2cc(C)c(-c3cc(/C=C/C(=O)O)cc(/C=C/C(=O)O)c3)cc2C)c1.
What is the InChIKey of (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid?
The InChIKey is FHDMRUQMEDKEAJ-SYESZVDFSA-N. The full InChI is InChI=1S/C33H28O7/c1-20-13-30(28-18-25(7-10-32(37)38)15-26(19-28)8-11-33(39)40)21(2)12-29(20)27-16-23(5-4-22(3)34)14-24(17-27)6-9-31(35)36/h4-19H,1-3H3,(H,35,36)(H,37,38)(H,39,40)/b5-4+,9-6+,10-7+,11-8+.
What are the key properties of (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid has a molecular weight of 536.58 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118583102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).