[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate

C17H12ClNO3 — CID 59742607

IUPAC[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/C=C(\C#N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO3/c1-21-16-8-4-13(5-9-16)17(20)22-11-14(10-19)12-2-6-15(18)7-3-12/h2-9,11H,1H3/b14-11+
InChIKeyLIEHKJCQKPVGOR-SDNWHVSQSA-N
MW313.74 g/mol
LogP4.07
Rot. Bonds4

About [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate

[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate (PubChem CID 59742607) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate
PubChem CID59742607
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O/C=C(\C#N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO3/c1-21-16-8-4-13(5-9-16)17(20)22-11-14(10-19)12-2-6-15(18)7-3-12/h2-9,11H,1H3/b14-11+
InChIKeyLIEHKJCQKPVGOR-SDNWHVSQSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-methylprop-1-enyl 4-chlorobenzoate
CID 10703694
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 22302618
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
(Z)-2-(4-methoxyphenyl)-4-methylhex-2-enenitrile
CID 129095571
(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate
CID 134113998
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573
ethenyl 4-methoxybenzoate;propan-2-one
CID 70140612
[(Z)-2-(4-bromophenyl)-2-cyanoethenyl] acetate
CID 59742620

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate?
The IUPAC name of [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate (CID 59742607) is [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate.
What is the SMILES notation for [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate?
The canonical SMILES for [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate is COc1ccc(C(=O)O/C=C(\C#N)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate?
The InChIKey is LIEHKJCQKPVGOR-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-21-16-8-4-13(5-9-16)17(20)22-11-14(10-19)12-2-6-15(18)7-3-12/h2-9,11H,1H3/b14-11+.
What are the key properties of [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate?
[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate has a molecular weight of 313.74 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(4-chlorophenyl)-2-cyanoethenyl] 4-methoxybenzoate is sourced from PubChem (CID 59742607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).