(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid

C54H48O8 — CID 52945423

IUPAC(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
SMILESCC(=O)c1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1.CC(=O)c1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIInChI=1S/2C27H24O4/c2*1-20(28)24-14-16-26(31-19-21-8-3-2-4-9-21)25(18-24)13-7-12-22-10-5-6-11-23(22)15-17-27(29)30/h2-11,13-18H,12,19H2,1H3,(H,29,30);2-12,14-18H,13,19H2,1H3,(H,29,30)/b13-7+,17-15+;12-7+,17-15+
InChIKeyOKLMYCGTRWAQPB-FEMGOWDTSA-N
MW824.97 g/mol
LogP11.64
Rot. Bonds18

About (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid

(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid (PubChem CID 52945423) has the molecular formula C54H48O8 and a molecular weight of 824.97 g/mol. Its IUPAC name is (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
PubChem CID52945423
Molecular FormulaC54H48O8
Molecular Weight824.97 g/mol
Exact Mass824.33
IUPAC Name(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
SMILESCC(=O)c1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1.CC(=O)c1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIInChI=1S/2C27H24O4/c2*1-20(28)24-14-16-26(31-19-21-8-3-2-4-9-21)25(18-24)13-7-12-22-10-5-6-11-23(22)15-17-27(29)30/h2-11,13-18H,12,19H2,1H3,(H,29,30);2-12,14-18H,13,19H2,1H3,(H,29,30)/b13-7+,17-15+;12-7+,17-15+
InChIKeyOKLMYCGTRWAQPB-FEMGOWDTSA-N
XLogP11.64
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.97
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid (CID 52945423) is (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid is CC(=O)c1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1.CC(=O)c1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
The InChIKey is OKLMYCGTRWAQPB-FEMGOWDTSA-N. The full InChI is InChI=1S/2C27H24O4/c2*1-20(28)24-14-16-26(31-19-21-8-3-2-4-9-21)25(18-24)13-7-12-22-10-5-6-11-23(22)15-17-27(29)30/h2-11,13-18H,12,19H2,1H3,(H,29,30);2-12,14-18H,13,19H2,1H3,(H,29,30)/b13-7+,17-15+;12-7+,17-15+.
What are the key properties of (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid has a molecular weight of 824.97 g/mol, XLogP of 11.64, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(5-acetyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 52945423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).