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

C24H16ClN3O4 — CID 164515317

IUPAC3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
SMILESN#Cc1cccc2ncn(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(=O)c12
InChIInChI=1S/C24H16ClN3O4/c25-18-7-8-21(19(12-18)15-3-1-4-16(11-15)24(30)31)32-10-9-28-14-27-20-6-2-5-17(13-26)22(20)23(28)29/h1-8,11-12,14H,9-10H2,(H,30,31)
InChIKeyRTDRACYTTNNFLM-UHFFFAOYSA-N
MW445.86 g/mol
LogP4.37
Rot. Bonds6

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

3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid (PubChem CID 164515317) has the molecular formula C24H16ClN3O4 and a molecular weight of 445.86 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
PubChem CID164515317
Molecular FormulaC24H16ClN3O4
Molecular Weight445.86 g/mol
Exact Mass445.08
IUPAC Name3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid
SMILESN#Cc1cccc2ncn(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(=O)c12
InChIInChI=1S/C24H16ClN3O4/c25-18-7-8-21(19(12-18)15-3-1-4-16(11-15)24(30)31)32-10-9-28-14-27-20-6-2-5-17(13-26)22(20)23(28)29/h1-8,11-12,14H,9-10H2,(H,30,31)
InChIKeyRTDRACYTTNNFLM-UHFFFAOYSA-N
XLogP4.37
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(7-bromo-5-cyano-4-oxoquinazolin-3-yl)ethoxy]-5-chlorophenyl]benzoic acid
CID 164514027
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
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
3-[3-(5-chloro-2-phenylmethoxyphenyl)pyrazin-2-yl]benzoic acid
CID 11429983
3-[2-(2,5-dichlorophenoxy)ethyl]quinazolin-4-one
CID 973494
3-(5-chloro-4-oxoquinazolin-3-yl)propanoic acid
CID 117263812

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid (CID 164515317) is 3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid is N#Cc1cccc2ncn(CCOc3ccc(Cl)cc3-c3cccc(C(=O)O)c3)c(=O)c12.
What is the InChIKey of 3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid?
The InChIKey is RTDRACYTTNNFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O4/c25-18-7-8-21(19(12-18)15-3-1-4-16(11-15)24(30)31)32-10-9-28-14-27-20-6-2-5-17(13-26)22(20)23(28)29/h1-8,11-12,14H,9-10H2,(H,30,31).
What are the key properties of 3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid?
3-[5-chloro-2-[2-(5-cyano-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid has a molecular weight of 445.86 g/mol, XLogP of 4.37, 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-4-oxoquinazolin-3-yl)ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164515317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).