2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid

C33H28O12 — CID 175969172

IUPAC2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(COC(=O)/C=C/c3ccc(CC(=O)O)c(CC(=O)O)c3)cc2)cc1OC(C)=O
InChIInChI=1S/C33H28O12/c1-20(34)43-28-12-6-23(16-29(28)44-21(2)35)8-14-33(41)45-27-10-4-24(5-11-27)19-42-32(40)13-7-22-3-9-25(17-30(36)37)26(15-22)18-31(38)39/h3-16H,17-19H2,1-2H3,(H,36,37)(H,38,39)/b13-7+,14-8+
InChIKeyYHCYGDACGKNNPF-FNCQTZNRSA-N
MW616.58 g/mol
LogP4.17
Rot. Bonds13

About 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid

2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid (PubChem CID 175969172) has the molecular formula C33H28O12 and a molecular weight of 616.58 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid
PubChem CID175969172
Molecular FormulaC33H28O12
Molecular Weight616.58 g/mol
Exact Mass616.16
IUPAC Name2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(COC(=O)/C=C/c3ccc(CC(=O)O)c(CC(=O)O)c3)cc2)cc1OC(C)=O
InChIInChI=1S/C33H28O12/c1-20(34)43-28-12-6-23(16-29(28)44-21(2)35)8-14-33(41)45-27-10-4-24(5-11-27)19-42-32(40)13-7-22-3-9-25(17-30(36)37)26(15-22)18-31(38)39/h3-16H,17-19H2,1-2H3,(H,36,37)(H,38,39)/b13-7+,14-8+
InChIKeyYHCYGDACGKNNPF-FNCQTZNRSA-N
XLogP4.17
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 118056185
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(2R)-2-[(E)-3-[3,4-bis(formyloxymethyl)phenyl]prop-2-enoyl]oxy-3-(3,4-diacetyloxyphenyl)propanoic acid
CID 58338798
(4-hydroxy-3-methoxyphenyl)methyl (E)-3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 90287738
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 141361443

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid (CID 175969172) is 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid is CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(COC(=O)/C=C/c3ccc(CC(=O)O)c(CC(=O)O)c3)cc2)cc1OC(C)=O.
What is the InChIKey of 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid?
The InChIKey is YHCYGDACGKNNPF-FNCQTZNRSA-N. The full InChI is InChI=1S/C33H28O12/c1-20(34)43-28-12-6-23(16-29(28)44-21(2)35)8-14-33(41)45-27-10-4-24(5-11-27)19-42-32(40)13-7-22-3-9-25(17-30(36)37)26(15-22)18-31(38)39/h3-16H,17-19H2,1-2H3,(H,36,37)(H,38,39)/b13-7+,14-8+.
What are the key properties of 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid?
2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid has a molecular weight of 616.58 g/mol, XLogP of 4.17, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)-4-[(E)-3-[[4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]oxyphenyl]methoxy]-3-oxoprop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 175969172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).