(E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid

C18H13ClO3 — CID 6448151

IUPAC(E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H13ClO3/c19-16-8-4-13(5-9-16)6-10-17(20)15-3-1-2-14(12-15)7-11-18(21)22/h1-12H,(H,21,22)/b10-6+,11-7+
InChIKeyAZKCOFASXHCXJZ-JMQWPVDRSA-N
MW312.75 g/mol
LogP4.33
Rot. Bonds5

About (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid (PubChem CID 6448151) has the molecular formula C18H13ClO3 and a molecular weight of 312.75 g/mol. Its IUPAC name is (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
PubChem CID6448151
Molecular FormulaC18H13ClO3
Molecular Weight312.75 g/mol
Exact Mass312.06
IUPAC Name(E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H13ClO3/c19-16-8-4-13(5-9-16)6-10-17(20)15-3-1-2-14(12-15)7-11-18(21)22/h1-12H,(H,21,22)/b10-6+,11-7+
InChIKeyAZKCOFASXHCXJZ-JMQWPVDRSA-N
XLogP4.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid (CID 6448151) is (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(C(=O)/C=C/c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid?
The InChIKey is AZKCOFASXHCXJZ-JMQWPVDRSA-N. The full InChI is InChI=1S/C18H13ClO3/c19-16-8-4-13(5-9-16)6-10-17(20)15-3-1-2-14(12-15)7-11-18(21)22/h1-12H,(H,21,22)/b10-6+,11-7+.
What are the key properties of (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid has a molecular weight of 312.75 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6448151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).