[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate

C23H14ClNO3 — CID 94844498

IUPAC[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
SMILESN#C/C(=C\c1cccc(OC(=O)c2ccccc2Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H14ClNO3/c24-21-12-5-4-11-20(21)23(27)28-19-10-6-7-16(14-19)13-18(15-25)22(26)17-8-2-1-3-9-17/h1-14H/b18-13+
InChIKeyQJMBCRUEGBSDNC-QGOAFFKASA-N
MW387.82 g/mol
LogP5.35
Rot. Bonds5

About [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate

[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate (PubChem CID 94844498) has the molecular formula C23H14ClNO3 and a molecular weight of 387.82 g/mol. Its IUPAC name is [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
PubChem CID94844498
Molecular FormulaC23H14ClNO3
Molecular Weight387.82 g/mol
Exact Mass387.07
IUPAC Name[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
SMILESN#C/C(=C\c1cccc(OC(=O)c2ccccc2Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C23H14ClNO3/c24-21-12-5-4-11-20(21)23(27)28-19-10-6-7-16(14-19)13-18(15-25)22(26)17-8-2-1-3-9-17/h1-14H/b18-13+
InChIKeyQJMBCRUEGBSDNC-QGOAFFKASA-N
XLogP5.35
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.82
LogP ≤ 55.35
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-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
CID 5044481
(E)-2-benzoyl-3-(3-iodophenyl)prop-2-enenitrile
CID 21381998
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 21381933
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate (CID 94844498) is [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate is N#C/C(=C\c1cccc(OC(=O)c2ccccc2Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate?
The InChIKey is QJMBCRUEGBSDNC-QGOAFFKASA-N. The full InChI is InChI=1S/C23H14ClNO3/c24-21-12-5-4-11-20(21)23(27)28-19-10-6-7-16(14-19)13-18(15-25)22(26)17-8-2-1-3-9-17/h1-14H/b18-13+.
What are the key properties of [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate?
[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate has a molecular weight of 387.82 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 94844498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).