(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate

C17H12ClNO3 — CID 19175841

IUPAC(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H12ClNO3/c1-21-15-8-4-2-6-12(15)10-13(11-19)17(20)22-16-9-5-3-7-14(16)18/h2-10H,1H3/b13-10+
InChIKeyCAKCOKTVJSBEAO-JLHYYAGUSA-N
MW313.74 g/mol
LogP3.86
Rot. Bonds4

About (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate

(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 19175841) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID19175841
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C17H12ClNO3/c1-21-15-8-4-2-6-12(15)10-13(11-19)17(20)22-16-9-5-3-7-14(16)18/h2-10H,1H3/b13-10+
InChIKeyCAKCOKTVJSBEAO-JLHYYAGUSA-N
XLogP3.86
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19227358
(Z)-3-(2-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2688789
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 6210255
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 50885831
(E)-2-cyano-3-(2-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175785

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate (CID 19175841) is (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C(\C#N)C(=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is CAKCOKTVJSBEAO-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-21-15-8-4-2-6-12(15)10-13(11-19)17(20)22-16-9-5-3-7-14(16)18/h2-10H,1H3/b13-10+.
What are the key properties of (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate?
(2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 313.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19175841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).