(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate

C20H14ClN3O3 — CID 135815737

IUPAC(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate
SMILESO=C(OCc1nc2ccc(Cl)cc2c(=O)[nH]1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C20H14ClN3O3/c21-14-6-7-17-16(11-14)19(25)23-18(22-17)12-27-20(26)13-4-3-5-15(10-13)24-8-1-2-9-24/h1-11H,12H2,(H,22,23,25)
InChIKeyZBUBTNWZXCIRNJ-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.72
Rot. Bonds4

About (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate

(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate (PubChem CID 135815737) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate
PubChem CID135815737
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate
SMILESO=C(OCc1nc2ccc(Cl)cc2c(=O)[nH]1)c1cccc(-n2cccc2)c1
InChIInChI=1S/C20H14ClN3O3/c21-14-6-7-17-16(11-14)19(25)23-18(22-17)12-27-20(26)13-4-3-5-15(10-13)24-8-1-2-9-24/h1-11H,12H2,(H,22,23,25)
InChIKeyZBUBTNWZXCIRNJ-UHFFFAOYSA-N
XLogP3.72
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(4-oxo-3H-quinazolin-2-yl)methyl 3-fluorobenzoate
CID 135734891
(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 135723676
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-pyrrol-1-ylbenzoate
CID 55394483
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 135729921
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 135729945
(4-oxo-3H-quinazolin-2-yl)methyl 4-bromobenzoate
CID 135734946
(2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate
CID 56528377
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 135730046
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 135729934

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate?
The IUPAC name of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate (CID 135815737) is (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate?
The canonical SMILES for (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate is O=C(OCc1nc2ccc(Cl)cc2c(=O)[nH]1)c1cccc(-n2cccc2)c1.
What is the InChIKey of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate?
The InChIKey is ZBUBTNWZXCIRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c21-14-6-7-17-16(11-14)19(25)23-18(22-17)12-27-20(26)13-4-3-5-15(10-13)24-8-1-2-9-24/h1-11H,12H2,(H,22,23,25).
What are the key properties of (6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate?
(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate has a molecular weight of 379.80 g/mol, XLogP of 3.72, 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-pyrrol-1-ylbenzoate is sourced from PubChem (CID 135815737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).