(E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C23H14ClN3O2 — CID 135990495

IUPAC(E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Oc2ccccc2)cc1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H14ClN3O2/c24-20-13-18(29-17-6-2-1-3-7-17)11-10-15(20)12-16(14-25)22-26-21-9-5-4-8-19(21)23(28)27-22/h1-13H,(H,26,27,28)/b16-12+
InChIKeyJZMJGSYDUODMPI-FOWTUZBSSA-N
MW399.84 g/mol
LogP5.43
Rot. Bonds4

About (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135990495) has the molecular formula C23H14ClN3O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135990495
Molecular FormulaC23H14ClN3O2
Molecular Weight399.84 g/mol
Exact Mass399.08
IUPAC Name(E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Oc2ccccc2)cc1Cl)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H14ClN3O2/c24-20-13-18(29-17-6-2-1-3-7-17)11-10-15(20)12-16(14-25)22-26-21-9-5-4-8-19(21)23(28)27-22/h1-13H,(H,26,27,28)/b16-12+
InChIKeyJZMJGSYDUODMPI-FOWTUZBSSA-N
XLogP5.43
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-dichlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135651687
2-(4-oxo-3H-quinazolin-2-yl)-3-(2,3,6-trichlorophenyl)prop-2-enenitrile
CID 135508694
(E)-3-(4-chlorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135468676
(E)-3-(2-chloro-6-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454440
(Z)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822103
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
3-(2-nitrophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135408202
(E)-3-(4-fluorophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135454442
(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
CID 135782234
(Z)-3-(4-bromophenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135900912
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650141
2-[(Z)-1-chloro-2-(2,4-dichlorophenyl)ethenyl]-3H-quinazolin-4-one
CID 137300044

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135990495) is (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(Oc2ccccc2)cc1Cl)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is JZMJGSYDUODMPI-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H14ClN3O2/c24-20-13-18(29-17-6-2-1-3-7-17)11-10-15(20)12-16(14-25)22-26-21-9-5-4-8-19(21)23(28)27-22/h1-13H,(H,26,27,28)/b16-12+.
What are the key properties of (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 399.84 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-phenoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135990495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).