3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one

C29H26N2O3 — CID 54780305

IUPAC3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2OCCOc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H26N2O3/c32-29-24-15-7-9-17-26(24)30-28(31(29)21-22-11-3-1-4-12-22)25-16-8-10-18-27(25)34-20-19-33-23-13-5-2-6-14-23/h1-18,28,30H,19-21H2
InChIKeyJLTIKQBXEBUBNB-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.91
Rot. Bonds8

About 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one

3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 54780305) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID54780305
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2OCCOc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C29H26N2O3/c32-29-24-15-7-9-17-26(24)30-28(31(29)21-22-11-3-1-4-12-22)25-16-8-10-18-27(25)34-20-19-33-23-13-5-2-6-14-23/h1-18,28,30H,19-21H2
InChIKeyJLTIKQBXEBUBNB-UHFFFAOYSA-N
XLogP5.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethyl)-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780320
3-benzyl-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779556
(2S)-3-(furan-2-ylmethyl)-2-(2-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 25408634
3-(2-methoxyethyl)-2-(2-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54780311
3-benzyl-2-[4-(3-methylbutoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54779649
2-(2-butoxyphenyl)-3-butyl-1,2-dihydroquinazolin-4-one
CID 54778916
3-ethyl-2-(2-pentoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54778020
3-(3-methoxypropyl)-2-(2-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54780303
3-(furan-2-ylmethyl)-2-[4-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54780073
3-benzyl-2-(3-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779605
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542
(2S)-3-benzyl-2-(4,5-dimethoxy-2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011827

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 54780305) is 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2ccccc2OCCOc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is JLTIKQBXEBUBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c32-29-24-15-7-9-17-26(24)30-28(31(29)21-22-11-3-1-4-12-22)25-16-8-10-18-27(25)34-20-19-33-23-13-5-2-6-14-23/h1-18,28,30H,19-21H2.
What are the key properties of 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one?
3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 450.54 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-(2-phenoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54780305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).