2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one

C23H30N2O4 — CID 54778725

IUPAC2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one
SMILESCCOCCOc1cccc(C2(C)Nc3ccccc3C(=O)N2CCCOC)c1
InChIInChI=1S/C23H30N2O4/c1-4-28-15-16-29-19-10-7-9-18(17-19)23(2)24-21-12-6-5-11-20(21)22(26)25(23)13-8-14-27-3/h5-7,9-12,17,24H,4,8,13-16H2,1-3H3
InChIKeyBGIOFVKSUBNTCM-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.88
Rot. Bonds10

About 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one

2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one (PubChem CID 54778725) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one
PubChem CID54778725
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one
SMILESCCOCCOc1cccc(C2(C)Nc3ccccc3C(=O)N2CCCOC)c1
InChIInChI=1S/C23H30N2O4/c1-4-28-15-16-29-19-10-7-9-18(17-19)23(2)24-21-12-6-5-11-20(21)22(26)25(23)13-8-14-27-3/h5-7,9-12,17,24H,4,8,13-16H2,1-3H3
InChIKeyBGIOFVKSUBNTCM-UHFFFAOYSA-N
XLogP3.88
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one?
The IUPAC name of 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one (CID 54778725) is 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one is CCOCCOc1cccc(C2(C)Nc3ccccc3C(=O)N2CCCOC)c1.
What is the InChIKey of 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one?
The InChIKey is BGIOFVKSUBNTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-4-28-15-16-29-19-10-7-9-18(17-19)23(2)24-21-12-6-5-11-20(21)22(26)25(23)13-8-14-27-3/h5-7,9-12,17,24H,4,8,13-16H2,1-3H3.
What are the key properties of 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one?
2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one has a molecular weight of 398.50 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyethoxy)phenyl]-3-(3-methoxypropyl)-2-methyl-1H-quinazolin-4-one is sourced from PubChem (CID 54778725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).