4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid

C19H18N2O4 — CID 45140001

IUPAC4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid
SMILESCOc1ccc2c(c1)c(-c1ccc(C(=O)O)cc1)nc(=O)n2C(C)C
InChIInChI=1S/C19H18N2O4/c1-11(2)21-16-9-8-14(25-3)10-15(16)17(20-19(21)24)12-4-6-13(7-5-12)18(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyNAAWQOHVQWCIPP-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.35
Rot. Bonds4

About 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid

4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid (PubChem CID 45140001) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid
PubChem CID45140001
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid
SMILESCOc1ccc2c(c1)c(-c1ccc(C(=O)O)cc1)nc(=O)n2C(C)C
InChIInChI=1S/C19H18N2O4/c1-11(2)21-16-9-8-14(25-3)10-15(16)17(20-19(21)24)12-4-6-13(7-5-12)18(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyNAAWQOHVQWCIPP-UHFFFAOYSA-N
XLogP3.35
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid?
The IUPAC name of 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid (CID 45140001) is 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid?
The canonical SMILES for 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid is COc1ccc2c(c1)c(-c1ccc(C(=O)O)cc1)nc(=O)n2C(C)C.
What is the InChIKey of 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid?
The InChIKey is NAAWQOHVQWCIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11(2)21-16-9-8-14(25-3)10-15(16)17(20-19(21)24)12-4-6-13(7-5-12)18(22)23/h4-11H,1-3H3,(H,22,23).
What are the key properties of 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid?
4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-2-oxo-1-propan-2-ylquinazolin-4-yl)benzoic acid is sourced from PubChem (CID 45140001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).