(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid

C25H22O2 — CID 5288494

IUPAC(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23-
InChIKeyHJQQVNIORAQATK-DDJBQNAASA-N
MW354.45 g/mol
LogP6.15
Rot. Bonds6

About (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 5288494) has the molecular formula C25H22O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID5288494
Molecular FormulaC25H22O2
Molecular Weight354.45 g/mol
Exact Mass354.16
IUPAC Name(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23-
InChIKeyHJQQVNIORAQATK-DDJBQNAASA-N
XLogP6.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 5288494) is (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HJQQVNIORAQATK-DDJBQNAASA-N. The full InChI is InChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23-.
What are the key properties of (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 354.45 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 5288494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).