6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione

C23H27FN2O4 — CID 118869687

IUPAC6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione
SMILESCCCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C23H27FN2O4/c1-3-4-14-30-20-11-10-19-21(18(20)15-16-6-8-17(24)9-7-16)22(28)26(12-5-13-27)23(29)25(19)2/h6-11,27H,3-5,12-15H2,1-2H3
InChIKeyFEOHBJSOSGSWDK-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.99
Rot. Bonds9

About 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione

6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione (PubChem CID 118869687) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione
PubChem CID118869687
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione
SMILESCCCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C23H27FN2O4/c1-3-4-14-30-20-11-10-19-21(18(20)15-16-6-8-17(24)9-7-16)22(28)26(12-5-13-27)23(29)25(19)2/h6-11,27H,3-5,12-15H2,1-2H3
InChIKeyFEOHBJSOSGSWDK-UHFFFAOYSA-N
XLogP2.99
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione?
The IUPAC name of 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione (CID 118869687) is 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione?
The canonical SMILES for 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione is CCCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione?
The InChIKey is FEOHBJSOSGSWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-3-4-14-30-20-11-10-19-21(18(20)15-16-6-8-17(24)9-7-16)22(28)26(12-5-13-27)23(29)25(19)2/h6-11,27H,3-5,12-15H2,1-2H3.
What are the key properties of 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione?
6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione has a molecular weight of 414.48 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-5-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 118869687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).