3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one

C26H28N2O3 — CID 54780204

IUPAC3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccc2ccccc2c1C1Nc2ccccc2C(=O)N1CCCOC
InChIInChI=1S/C26H28N2O3/c1-18(2)17-31-23-14-13-19-9-4-5-10-20(19)24(23)25-27-22-12-7-6-11-21(22)26(29)28(25)15-8-16-30-3/h4-7,9-14,25,27H,1,8,15-17H2,2-3H3
InChIKeyIDEGLABDDSLJSX-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.40
Rot. Bonds8

About 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one

3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one (PubChem CID 54780204) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one
PubChem CID54780204
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one
SMILESC=C(C)COc1ccc2ccccc2c1C1Nc2ccccc2C(=O)N1CCCOC
InChIInChI=1S/C26H28N2O3/c1-18(2)17-31-23-14-13-19-9-4-5-10-20(19)24(23)25-27-22-12-7-6-11-21(22)26(29)28(25)15-8-16-30-3/h4-7,9-14,25,27H,1,8,15-17H2,2-3H3
InChIKeyIDEGLABDDSLJSX-UHFFFAOYSA-N
XLogP5.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-(Benzyloxy)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 300572
2-(2-ethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 292560
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
CID 10606657
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-7,8-dimethyl-1H-quinazoline-2,4-dione
CID 10716965
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10763038
7-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10812130
4-(1-benzyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 15989301
7-Methyl-6-(3-(4-(naphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 52942615
5-Methyl-6-(3-(4-(naphthalen-1-yl)piperazin-1-yl)propoxy)isoindolin-1-one
CID 52944379
3-methoxy-N-(4-morpholin-4-ylphenyl)naphthalene-2-carboxamide
CID 1104012
2-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-2,3-dihydroquinazolin-4(1H)-one
CID 653058
3-Benzyl-2-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2887831

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one (CID 54780204) is 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one is C=C(C)COc1ccc2ccccc2c1C1Nc2ccccc2C(=O)N1CCCOC.
What is the InChIKey of 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one?
The InChIKey is IDEGLABDDSLJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18(2)17-31-23-14-13-19-9-4-5-10-20(19)24(23)25-27-22-12-7-6-11-21(22)26(29)28(25)15-8-16-30-3/h4-7,9-14,25,27H,1,8,15-17H2,2-3H3.
What are the key properties of 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one?
3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one has a molecular weight of 416.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-[2-(2-methylprop-2-enoxy)naphthalen-1-yl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54780204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).