4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride

C16H13ClN2O3 — CID 50906472

IUPAC4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride
SMILESCOc1ccc(C2NC(=O)Nc3ccc(C(=O)Cl)cc32)cc1
InChIInChI=1S/C16H13ClN2O3/c1-22-11-5-2-9(3-6-11)14-12-8-10(15(17)20)4-7-13(12)18-16(21)19-14/h2-8,14H,1H3,(H2,18,19,21)
InChIKeyIYCXDPZUCVQOIX-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.30
Rot. Bonds3

About 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride

4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride (PubChem CID 50906472) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride
PubChem CID50906472
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride
SMILESCOc1ccc(C2NC(=O)Nc3ccc(C(=O)Cl)cc32)cc1
InChIInChI=1S/C16H13ClN2O3/c1-22-11-5-2-9(3-6-11)14-12-8-10(15(17)20)4-7-13(12)18-16(21)19-14/h2-8,14H,1H3,(H2,18,19,21)
InChIKeyIYCXDPZUCVQOIX-UHFFFAOYSA-N
XLogP3.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride?
The IUPAC name of 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride (CID 50906472) is 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride?
The canonical SMILES for 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride is COc1ccc(C2NC(=O)Nc3ccc(C(=O)Cl)cc32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride?
The InChIKey is IYCXDPZUCVQOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-22-11-5-2-9(3-6-11)14-12-8-10(15(17)20)4-7-13(12)18-16(21)19-14/h2-8,14H,1H3,(H2,18,19,21).
What are the key properties of 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride?
4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride has a molecular weight of 316.74 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-quinazoline-6-carbonyl chloride is sourced from PubChem (CID 50906472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).