(E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid

C16H12Cl2O2 — CID 10402929

IUPAC(E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O2/c17-14-7-5-11(10-15(14)18)9-13-4-2-1-3-12(13)6-8-16(19)20/h1-8,10H,9H2,(H,19,20)/b8-6+
InChIKeyKEHBAKKHOWNPQM-SOFGYWHQSA-N
MW307.18 g/mol
LogP4.68
Rot. Bonds4

About (E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid

(E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid (PubChem CID 10402929) has the molecular formula C16H12Cl2O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is (E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid
PubChem CID10402929
Molecular FormulaC16H12Cl2O2
Molecular Weight307.18 g/mol
Exact Mass306.02
IUPAC Name(E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2O2/c17-14-7-5-11(10-15(14)18)9-13-4-2-1-3-12(13)6-8-16(19)20/h1-8,10H,9H2,(H,19,20)/b8-6+
InChIKeyKEHBAKKHOWNPQM-SOFGYWHQSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid (CID 10402929) is (E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is KEHBAKKHOWNPQM-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H12Cl2O2/c17-14-7-5-11(10-15(14)18)9-13-4-2-1-3-12(13)6-8-16(19)20/h1-8,10H,9H2,(H,19,20)/b8-6+.
What are the key properties of (E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 307.18 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3,4-dichlorophenyl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10402929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).