3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid

C25H18ClN3O4 — CID 164516309

IUPAC3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
SMILESCc1nc2cccc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H18ClN3O4/c1-15-28-21-7-3-6-18(14-27)23(21)24(30)29(15)10-11-33-22-9-8-19(26)13-20(22)16-4-2-5-17(12-16)25(31)32/h2-9,12-13H,10-11H2,1H3,(H,31,32)
InChIKeyNYBRCXHIUWTUHU-UHFFFAOYSA-N
MW459.89 g/mol
LogP4.67
Rot. Bonds6

About 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid (PubChem CID 164516309) has the molecular formula C25H18ClN3O4 and a molecular weight of 459.89 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
PubChem CID164516309
Molecular FormulaC25H18ClN3O4
Molecular Weight459.89 g/mol
Exact Mass459.10
IUPAC Name3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
SMILESCc1nc2cccc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C25H18ClN3O4/c1-15-28-21-7-3-6-18(14-27)23(21)24(30)29(15)10-11-33-22-9-8-19(26)13-20(22)16-4-2-5-17(12-16)25(31)32/h2-9,12-13H,10-11H2,1H3,(H,31,32)
InChIKeyNYBRCXHIUWTUHU-UHFFFAOYSA-N
XLogP4.67
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid (CID 164516309) is 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid is Cc1nc2cccc(C#N)c2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid?
The InChIKey is NYBRCXHIUWTUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4/c1-15-28-21-7-3-6-18(14-27)23(21)24(30)29(15)10-11-33-22-9-8-19(26)13-20(22)16-4-2-5-17(12-16)25(31)32/h2-9,12-13H,10-11H2,1H3,(H,31,32).
What are the key properties of 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid?
3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid has a molecular weight of 459.89 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(5-cyano-2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164516309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).