2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one

C19H19ClN2O3 — CID 20504705

IUPAC2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one
SMILESCOc1cccc2c(=O)n(C)c(-c3ccc(OCCCCl)cc3)nc12
InChIInChI=1S/C19H19ClN2O3/c1-22-18(13-7-9-14(10-8-13)25-12-4-11-20)21-17-15(19(22)23)5-3-6-16(17)24-2/h3,5-10H,4,11-12H2,1-2H3
InChIKeyPDANCSHZBVIHGP-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.62
Rot. Bonds6

About 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one

2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one (PubChem CID 20504705) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one
PubChem CID20504705
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one
SMILESCOc1cccc2c(=O)n(C)c(-c3ccc(OCCCCl)cc3)nc12
InChIInChI=1S/C19H19ClN2O3/c1-22-18(13-7-9-14(10-8-13)25-12-4-11-20)21-17-15(19(22)23)5-3-6-16(17)24-2/h3,5-10H,4,11-12H2,1-2H3
InChIKeyPDANCSHZBVIHGP-UHFFFAOYSA-N
XLogP3.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one?
The IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one (CID 20504705) is 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one?
The canonical SMILES for 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one is COc1cccc2c(=O)n(C)c(-c3ccc(OCCCCl)cc3)nc12.
What is the InChIKey of 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one?
The InChIKey is PDANCSHZBVIHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-22-18(13-7-9-14(10-8-13)25-12-4-11-20)21-17-15(19(22)23)5-3-6-16(17)24-2/h3,5-10H,4,11-12H2,1-2H3.
What are the key properties of 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one?
2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one has a molecular weight of 358.83 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropoxy)phenyl]-8-methoxy-3-methylquinazolin-4-one is sourced from PubChem (CID 20504705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).