(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate

C17H12ClFN2O4 — CID 135815690

IUPAC(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccc(Cl)cc3c(=O)[nH]2)cc1F
InChIInChI=1S/C17H12ClFN2O4/c1-24-14-5-2-9(6-12(14)19)17(23)25-8-15-20-13-4-3-10(18)7-11(13)16(22)21-15/h2-7H,8H2,1H3,(H,20,21,22)
InChIKeyLMMKOHTUVTTZKM-UHFFFAOYSA-N
MW362.74 g/mol
LogP3.08
Rot. Bonds4

About (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate

(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate (PubChem CID 135815690) has the molecular formula C17H12ClFN2O4 and a molecular weight of 362.74 g/mol. Its IUPAC name is (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate
PubChem CID135815690
Molecular FormulaC17H12ClFN2O4
Molecular Weight362.74 g/mol
Exact Mass362.05
IUPAC Name(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc3ccc(Cl)cc3c(=O)[nH]2)cc1F
InChIInChI=1S/C17H12ClFN2O4/c1-24-14-5-2-9(6-12(14)19)17(23)25-8-15-20-13-4-3-10(18)7-11(13)16(22)21-15/h2-7H,8H2,1H3,(H,20,21,22)
InChIKeyLMMKOHTUVTTZKM-UHFFFAOYSA-N
XLogP3.08
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 135519948
6-Chloro-2-[(4-chlorophenoxy)methyl]-3-methylquinazolin-4-one
CID 76319817
(4-oxo-3H-quinazolin-2-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 135785210
6-chloro-2-(4-methoxyphenyl)-3H-quinazolin-4-one
CID 135604698
Ethyl 3-[4-[[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]methoxy]-2-ethoxyphenyl]propanoate
CID 141598120
6-chloro-5-fluoro-2-[3-(3-methoxyphenyl)propanoyl]-3H-quinazolin-4-one
CID 153119130
methyl 4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoate
CID 178097875
4-[1-(7-chloro-2-methyl-4-oxo-3H-quinazolin-6-yl)ethoxy]-3-fluorobenzoic acid
CID 178098020
2-[(4-Chloro-2-fluorophenyl)amino]-2-oxoethyl 4-methoxybenzoate
CID 2510735
[2-(4-Chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234229
[2-(4-Chloroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490744
[2-(4-Chloro-2-methylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490826

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate?
The IUPAC name of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate (CID 135815690) is (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate?
The canonical SMILES for (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCc2nc3ccc(Cl)cc3c(=O)[nH]2)cc1F.
What is the InChIKey of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate?
The InChIKey is LMMKOHTUVTTZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4/c1-24-14-5-2-9(6-12(14)19)17(23)25-8-15-20-13-4-3-10(18)7-11(13)16(22)21-15/h2-7H,8H2,1H3,(H,20,21,22).
What are the key properties of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate?
(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate has a molecular weight of 362.74 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 135815690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).