4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid

C22H17ClN2O2 — CID 163204315

IUPAC4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid
SMILESCC1N=C(c2ccc(-c3ccc(C(=O)O)cc3)cc2)Nc2c(Cl)cccc21
InChIInChI=1S/C22H17ClN2O2/c1-13-18-3-2-4-19(23)20(18)25-21(24-13)16-9-5-14(6-10-16)15-7-11-17(12-8-15)22(26)27/h2-13H,1H3,(H,24,25)(H,26,27)
InChIKeyJCLRFLQXSBKIPL-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.64
Rot. Bonds3

About 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid

4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid (PubChem CID 163204315) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid
PubChem CID163204315
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid
SMILESCC1N=C(c2ccc(-c3ccc(C(=O)O)cc3)cc2)Nc2c(Cl)cccc21
InChIInChI=1S/C22H17ClN2O2/c1-13-18-3-2-4-19(23)20(18)25-21(24-13)16-9-5-14(6-10-16)15-7-11-17(12-8-15)22(26)27/h2-13H,1H3,(H,24,25)(H,26,27)
InChIKeyJCLRFLQXSBKIPL-UHFFFAOYSA-N
XLogP5.64
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid (CID 163204315) is 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid is CC1N=C(c2ccc(-c3ccc(C(=O)O)cc3)cc2)Nc2c(Cl)cccc21.
What is the InChIKey of 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid?
The InChIKey is JCLRFLQXSBKIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-13-18-3-2-4-19(23)20(18)25-21(24-13)16-9-5-14(6-10-16)15-7-11-17(12-8-15)22(26)27/h2-13H,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid?
4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid has a molecular weight of 376.84 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-chloro-4-methyl-1,4-dihydroquinazolin-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 163204315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).