(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate

C17H12ClNO3 — CID 8802191

IUPAC(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C#N)cc(Cl)c1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H12ClNO3/c1-21-15-10-13(11-19)9-14(18)17(15)22-16(20)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+
InChIKeyYHJDKTATYPQRGT-BQYQJAHWSA-N
MW313.74 g/mol
LogP3.84
Rot. Bonds4

About (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate

(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate (PubChem CID 8802191) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
PubChem CID8802191
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C#N)cc(Cl)c1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H12ClNO3/c1-21-15-10-13(11-19)9-14(18)17(15)22-16(20)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+
InChIKeyYHJDKTATYPQRGT-BQYQJAHWSA-N
XLogP3.84
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 ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8624303
(2-chloro-4-cyano-6-ethoxyphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 30870990
[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233950
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate
CID 8802223
2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824275
[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 46834834
(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7934976
(4-cyano-2-methoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2715605
(2-chloro-4-cyano-6-methoxyphenyl) 9H-xanthene-9-carboxylate
CID 8802232
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate (CID 8802191) is (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate is COc1cc(C#N)cc(Cl)c1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is YHJDKTATYPQRGT-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-21-15-10-13(11-19)9-14(18)17(15)22-16(20)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+.
What are the key properties of (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate?
(2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 313.74 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyano-6-methoxyphenyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 8802191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).