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

C52H48O6 — CID 52944193

IUPAC(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIInChI=1S/2C26H24O3/c2*1-20-9-7-15-24(26(20)29-19-21-10-3-2-4-11-21)16-8-14-22-12-5-6-13-23(22)17-18-25(27)28/h2-13,15-18H,14,19H2,1H3,(H,27,28);2-15,17-18H,16,19H2,1H3,(H,27,28)/b16-8+,18-17+;14-8+,18-17+
InChIKeyAOLPNACEJPNORF-IOBCGFDPSA-N
MW768.95 g/mol
LogP11.86
Rot. Bonds16

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

(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid (PubChem CID 52944193) has the molecular formula C52H48O6 and a molecular weight of 768.95 g/mol. Its IUPAC name is (E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
PubChem CID52944193
Molecular FormulaC52H48O6
Molecular Weight768.95 g/mol
Exact Mass768.35
IUPAC Name(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIInChI=1S/2C26H24O3/c2*1-20-9-7-15-24(26(20)29-19-21-10-3-2-4-11-21)16-8-14-22-12-5-6-13-23(22)17-18-25(27)28/h2-13,15-18H,14,19H2,1H3,(H,27,28);2-15,17-18H,16,19H2,1H3,(H,27,28)/b16-8+,18-17+;14-8+,18-17+
InChIKeyAOLPNACEJPNORF-IOBCGFDPSA-N
XLogP11.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-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-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid (CID 52944193) is (E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid is Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1ccccc1.
What is the InChIKey of (E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
The InChIKey is AOLPNACEJPNORF-IOBCGFDPSA-N. The full InChI is InChI=1S/2C26H24O3/c2*1-20-9-7-15-24(26(20)29-19-21-10-3-2-4-11-21)16-8-14-22-12-5-6-13-23(22)17-18-25(27)28/h2-13,15-18H,14,19H2,1H3,(H,27,28);2-15,17-18H,16,19H2,1H3,(H,27,28)/b16-8+,18-17+;14-8+,18-17+.
What are the key properties of (E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid has a molecular weight of 768.95 g/mol, XLogP of 11.86, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[2-[(E)-3-(3-methyl-2-phenylmethoxyphenyl)prop-2-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 52944193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).