8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one

C26H34N2O3 — CID 135494406

IUPAC8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one
SMILESCCCCCC(O)C(CC)c1cccc2c(=O)[nH]c(-c3ccccc3OCCC)nc12
InChIInChI=1S/C26H34N2O3/c1-4-7-8-15-22(29)18(6-3)19-13-11-14-21-24(19)27-25(28-26(21)30)20-12-9-10-16-23(20)31-17-5-2/h9-14,16,18,22,29H,4-8,15,17H2,1-3H3,(H,27,28,30)
InChIKeyWPCRKXOXCJJPPD-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.81
Rot. Bonds11

About 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one

8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one (PubChem CID 135494406) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one
PubChem CID135494406
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one
SMILESCCCCCC(O)C(CC)c1cccc2c(=O)[nH]c(-c3ccccc3OCCC)nc12
InChIInChI=1S/C26H34N2O3/c1-4-7-8-15-22(29)18(6-3)19-13-11-14-21-24(19)27-25(28-26(21)30)20-12-9-10-16-23(20)31-17-5-2/h9-14,16,18,22,29H,4-8,15,17H2,1-3H3,(H,27,28,30)
InChIKeyWPCRKXOXCJJPPD-UHFFFAOYSA-N
XLogP5.81
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyphenyl)-8-methoxy-3H-quinazolin-4-one
CID 135966513
6-(2-propoxyphenyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135456702
2-(2-propoxyphenyl)-3H-pteridin-4-one
CID 135670793
6-(2-propoxyphenyl)-7H-pyrimido[5,4-d]pyrimidin-8-one
CID 135559157
1-(2-propoxyphenyl)heptan-1-ol
CID 113438141
2-(2-butoxy-3-methoxyphenyl)-3H-quinazolin-4-one
CID 168552065
2-hydrazinyl-7-(2-propoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 135670787
2-(2-propoxyphenyl)-4-(2H-tetrazol-5-yl)-1H-pyrimidin-6-one
CID 135845406
3-(methylamino)-6-(2-propoxyphenyl)-7H-pyrimido[4,5-e][1,2,4]triazin-8-one
CID 135670774
N-[6-oxo-2-(2-propoxyphenyl)-1H-pyrimidin-4-yl]propanamide
CID 135482146
2-[2-(2,2-difluoroethoxy)phenyl]-3H-quinazolin-4-one
CID 168552669
2-(2-butan-2-yloxyphenyl)-3H-quinazolin-4-one
CID 168552014

Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one?
The IUPAC name of 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one (CID 135494406) is 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one is CCCCCC(O)C(CC)c1cccc2c(=O)[nH]c(-c3ccccc3OCCC)nc12.
What is the InChIKey of 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one?
The InChIKey is WPCRKXOXCJJPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-4-7-8-15-22(29)18(6-3)19-13-11-14-21-24(19)27-25(28-26(21)30)20-12-9-10-16-23(20)31-17-5-2/h9-14,16,18,22,29H,4-8,15,17H2,1-3H3,(H,27,28,30).
What are the key properties of 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one?
8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one has a molecular weight of 422.57 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxynonan-3-yl)-2-(2-propoxyphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135494406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).