3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate

C22H24N2O4 — CID 30338475

IUPAC3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)OCCCn2cnc3ccccc3c2=O)c1
InChIInChI=1S/C22H24N2O4/c1-2-3-13-27-18-9-6-8-17(15-18)22(26)28-14-7-12-24-16-23-20-11-5-4-10-19(20)21(24)25/h4-6,8-11,15-16H,2-3,7,12-14H2,1H3
InChIKeyKCNFWOBWIQAWFP-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.82
Rot. Bonds9

About 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate

3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate (PubChem CID 30338475) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate.

Molecular Properties

Compound Name3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate
PubChem CID30338475
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)OCCCn2cnc3ccccc3c2=O)c1
InChIInChI=1S/C22H24N2O4/c1-2-3-13-27-18-9-6-8-17(15-18)22(26)28-14-7-12-24-16-23-20-11-5-4-10-19(20)21(24)25/h4-6,8-11,15-16H,2-3,7,12-14H2,1H3
InChIKeyKCNFWOBWIQAWFP-UHFFFAOYSA-N
XLogP3.82
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-oxoquinazolin-3-yl)propyl naphthalene-2-carboxylate
CID 30338758
3-[3-(3-methylphenoxy)propyl]quinazolin-4-one
CID 30466913
3-(4-oxoquinazolin-3-yl)propyl 4-chlorobenzoate
CID 30338391
3-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196
3-[3-(1,3-benzodioxol-5-yloxy)propyl]quinazolin-4-one
CID 60593195
3-(4-oxoquinazolin-3-yl)propyl 5-nitrofuran-2-carboxylate
CID 30338582
3-propylquinazolin-4-one
CID 529124
methyl 4-[2-[2-(4-oxoquinazolin-3-yl)ethoxy]ethoxy]benzoate
CID 2216531
3-(4-aminobutyl)quinazolin-4-one
CID 28823941
2-(4-butoxyphenoxy)ethyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)sulfonyl]benzoate
CID 71197565
3-(5-aminopentyl)quinazolin-4-one
CID 54965918
butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate
CID 78791515

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate?
The IUPAC name of 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate (CID 30338475) is 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate.
What is the SMILES notation for 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate?
The canonical SMILES for 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate is CCCCOc1cccc(C(=O)OCCCn2cnc3ccccc3c2=O)c1.
What is the InChIKey of 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate?
The InChIKey is KCNFWOBWIQAWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-2-3-13-27-18-9-6-8-17(15-18)22(26)28-14-7-12-24-16-23-20-11-5-4-10-19(20)21(24)25/h4-6,8-11,15-16H,2-3,7,12-14H2,1H3.
What are the key properties of 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate?
3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate has a molecular weight of 380.44 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxoquinazolin-3-yl)propyl 3-butoxybenzoate is sourced from PubChem (CID 30338475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).