3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one

C19H21NO3 — CID 4212804

IUPAC3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCCCOc1ccc(Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C19H21NO3/c1-2-3-6-13-22-16-11-9-15(10-12-16)14-20-17-7-4-5-8-18(17)23-19(20)21/h4-5,7-12H,2-3,6,13-14H2,1H3
InChIKeyROEFSBRSJHLQBR-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.21
Rot. Bonds7

About 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one

3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 4212804) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID4212804
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCCCOc1ccc(Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C19H21NO3/c1-2-3-6-13-22-16-11-9-15(10-12-16)14-20-17-7-4-5-8-18(17)23-19(20)21/h4-5,7-12H,2-3,6,13-14H2,1H3
InChIKeyROEFSBRSJHLQBR-UHFFFAOYSA-N
XLogP4.21
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one (CID 4212804) is 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one is CCCCCOc1ccc(Cn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is ROEFSBRSJHLQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-3-6-13-22-16-11-9-15(10-12-16)14-20-17-7-4-5-8-18(17)23-19(20)21/h4-5,7-12H,2-3,6,13-14H2,1H3.
What are the key properties of 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one?
3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 311.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 4212804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).