3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid

C24H15BrClN3O4 — CID 164514027

IUPAC3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid
SMILESN#Cc1cc(Br)cc2ncn(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(=O)c12
InChIInChI=1S/C24H15BrClN3O4/c25-17-9-16(12-27)22-20(10-17)28-13-29(23(22)30)6-7-33-21-5-4-18(26)11-19(21)14-2-1-3-15(8-14)24(31)32/h1-5,8-11,13H,6-7H2,(H,31,32)
InChIKeyDJVBKSXHTUAGNE-UHFFFAOYSA-N
MW524.76 g/mol
LogP5.13
Rot. Bonds6

About 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid

3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid (PubChem CID 164514027) has the molecular formula C24H15BrClN3O4 and a molecular weight of 524.76 g/mol. Its IUPAC name is 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid
PubChem CID164514027
Molecular FormulaC24H15BrClN3O4
Molecular Weight524.76 g/mol
Exact Mass522.99
IUPAC Name3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid
SMILESN#Cc1cc(Br)cc2ncn(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(=O)c12
InChIInChI=1S/C24H15BrClN3O4/c25-17-9-16(12-27)22-20(10-17)28-13-29(23(22)30)6-7-33-21-5-4-18(26)11-19(21)14-2-1-3-15(8-14)24(31)32/h1-5,8-11,13H,6-7H2,(H,31,32)
InChIKeyDJVBKSXHTUAGNE-UHFFFAOYSA-N
XLogP5.13
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.76
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515317
3-[5-chloro-2-[2-(6-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515318
3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515377
3-[5-chloro-2-[2-[6-cyano-2-(difluoromethyl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]ethoxy]phenyl]benzoic acid
CID 164514035
3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
CID 164515250
6-[5-chloro-2-[2-(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]pyrazine-2-carboxylic acid
CID 164711524
3-[5-chloro-2-[(1R,2R)-2-[(6-cyano-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]cyclopropyl]phenyl]benzoic acid
CID 164515289
3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid
CID 171568606
methyl 2-amino-3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoate
CID 155571539
3-[5-chloro-2-[2-[5-cyano-2-methyl-4-oxo-7-(trifluoromethyl)quinazolin-3-yl]ethoxy]phenyl]thieno[3,2-b]thiophene-6-carboxylic acid
CID 164515444
7-[5-chloro-2-[2-[2-methyl-6-(2-methyl-4-pyridinyl)-4-oxo-7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]ethoxy]phenyl]-4-cyano-1-benzothiophene-3-carboxylic acid
CID 164515995
methyl 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]-2-methylbenzoate
CID 155571635

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid?
The IUPAC name of 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid (CID 164514027) is 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid?
The canonical SMILES for 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid is N#Cc1cc(Br)cc2ncn(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(=O)c12.
What is the InChIKey of 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid?
The InChIKey is DJVBKSXHTUAGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrClN3O4/c25-17-9-16(12-27)22-20(10-17)28-13-29(23(22)30)6-7-33-21-5-4-18(26)11-19(21)14-2-1-3-15(8-14)24(31)32/h1-5,8-11,13H,6-7H2,(H,31,32).
What are the key properties of 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid?
3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid has a molecular weight of 524.76 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid is sourced from PubChem (CID 164514027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).