2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid

C24H24O7 — CID 135065168

IUPAC2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid
SMILESCCOC(=O)/C=C/c1cc(OC)cc(/C=C/C(=O)OCc2ccccc2)c1CC(=O)O
InChIInChI=1S/C24H24O7/c1-3-30-23(27)11-9-18-13-20(29-2)14-19(21(18)15-22(25)26)10-12-24(28)31-16-17-7-5-4-6-8-17/h4-14H,3,15-16H2,1-2H3,(H,25,26)/b11-9+,12-10+
InChIKeyFJKQUJUEFNYCCB-WGDLNXRISA-N
MW424.45 g/mol
LogP3.66
Rot. Bonds10

About 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid

2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid (PubChem CID 135065168) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid
PubChem CID135065168
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Name2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid
SMILESCCOC(=O)/C=C/c1cc(OC)cc(/C=C/C(=O)OCc2ccccc2)c1CC(=O)O
InChIInChI=1S/C24H24O7/c1-3-30-23(27)11-9-18-13-20(29-2)14-19(21(18)15-22(25)26)10-12-24(28)31-16-17-7-5-4-6-8-17/h4-14H,3,15-16H2,1-2H3,(H,25,26)/b11-9+,12-10+
InChIKeyFJKQUJUEFNYCCB-WGDLNXRISA-N
XLogP3.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
benzyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 16742105
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
CID 169480725
ethyl (Z)-3-(2-benzyl-3-methoxyphenyl)prop-2-enoate
CID 142648708
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745
ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid (CID 135065168) is 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid is CCOC(=O)/C=C/c1cc(OC)cc(/C=C/C(=O)OCc2ccccc2)c1CC(=O)O.
What is the InChIKey of 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid?
The InChIKey is FJKQUJUEFNYCCB-WGDLNXRISA-N. The full InChI is InChI=1S/C24H24O7/c1-3-30-23(27)11-9-18-13-20(29-2)14-19(21(18)15-22(25)26)10-12-24(28)31-16-17-7-5-4-6-8-17/h4-14H,3,15-16H2,1-2H3,(H,25,26)/b11-9+,12-10+.
What are the key properties of 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid?
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid has a molecular weight of 424.45 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methoxy-6-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 135065168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).