3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one

C21H18N2O5 — CID 164614603

IUPAC3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one
SMILESC#CCn1c(C(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H18N2O5/c1-5-10-23-20(22-15-9-7-6-8-14(15)21(23)25)18(24)13-11-16(26-2)19(28-4)17(12-13)27-3/h1,6-9,11-12H,10H2,2-4H3
InChIKeyZIVKMDCOJRVOPY-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.29
Rot. Bonds6

About 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one

3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one (PubChem CID 164614603) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one.

Molecular Properties

Compound Name3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one
PubChem CID164614603
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one
SMILESC#CCn1c(C(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H18N2O5/c1-5-10-23-20(22-15-9-7-6-8-14(15)21(23)25)18(24)13-11-16(26-2)19(28-4)17(12-13)27-3/h1,6-9,11-12H,10H2,2-4H3
InChIKeyZIVKMDCOJRVOPY-UHFFFAOYSA-N
XLogP2.29
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one?
The IUPAC name of 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one (CID 164614603) is 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one.
What is the SMILES notation for 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one?
The canonical SMILES for 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one is C#CCn1c(C(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc2c1=O.
What is the InChIKey of 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one?
The InChIKey is ZIVKMDCOJRVOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-5-10-23-20(22-15-9-7-6-8-14(15)21(23)25)18(24)13-11-16(26-2)19(28-4)17(12-13)27-3/h1,6-9,11-12H,10H2,2-4H3.
What are the key properties of 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one?
3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one has a molecular weight of 378.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-2-(3,4,5-trimethoxybenzoyl)quinazolin-4-one is sourced from PubChem (CID 164614603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).