[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate

C19H14ClN3O4 — CID 7582268

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C19H14ClN3O4/c1-26-16-7-6-12(20)10-14(16)19(25)27-11-17-22-15-5-3-2-4-13(15)18(24)23(17)9-8-21/h2-7,10H,9,11H2,1H3
InChIKeyFFMVCNBROBXRCV-UHFFFAOYSA-N
MW383.79 g/mol
LogP2.94
Rot. Bonds5

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate (PubChem CID 7582268) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate
PubChem CID7582268
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C19H14ClN3O4/c1-26-16-7-6-12(20)10-14(16)19(25)27-11-17-22-15-5-3-2-4-13(15)18(24)23(17)9-8-21/h2-7,10H,9,11H2,1H3
InChIKeyFFMVCNBROBXRCV-UHFFFAOYSA-N
XLogP2.94
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[2-(4-chlorophenoxy)ethyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135512252
2-(4-chloro-2,6-dimethylphenoxy)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135775945
2-(4-chlorophenyl)-3-[2-(2-methylphenoxy)ethyl]quinazolin-4(3H)-one
CID 1391056
2-[(4-Chlorophenoxy)methyl]-3-methyl-4(3H)-quinazolinone
CID 583515
5-chloro-2-methoxy-N-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzamide
CID 3244358
3-[5-Chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
CID 164516309
Acetic acid, p-chlorophenoxy-, 2-(2-methyl-4-oxo-3,4-dihydro-3-quinazolinyl)ethyl ester
CID 39828
8-Chloro-2-[(2,4-dichlorophenoxy)methyl]-3-methylquinazolin-4-one
CID 76316084
6-Chloro-2-[(4-chlorophenoxy)methyl]-3-methylquinazolin-4-one
CID 76319817
2-[(2,4-Dichlorophenoxy)methyl]-3-methylquinazolin-4-one
CID 76323449
5-Chloro-2-[(4-chlorophenoxy)methyl]-3-methylquinazolin-4-one
CID 76327012
2-[(4-Chlorophenoxy)methyl]-3,6-dimethylquinazolin-4-one
CID 76330685

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate (CID 7582268) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCc1nc2ccccc2c(=O)n1CC#N.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate?
The InChIKey is FFMVCNBROBXRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c1-26-16-7-6-12(20)10-14(16)19(25)27-11-17-22-15-5-3-2-4-13(15)18(24)23(17)9-8-21/h2-7,10H,9,11H2,1H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate has a molecular weight of 383.79 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7582268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).