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

C20H23NO3 — CID 7456627

IUPAC5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIInChI=1S/C20H23NO3/c1-3-4-7-12-23-18-9-6-5-8-16(18)14-21-17-13-15(2)10-11-19(17)24-20(21)22/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3
InChIKeyRUQJIWRFEDZJLD-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.52
Rot. Bonds7

About 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one

5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 7456627) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID7456627
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIInChI=1S/C20H23NO3/c1-3-4-7-12-23-18-9-6-5-8-16(18)14-21-17-13-15(2)10-11-19(17)24-20(21)22/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3
InChIKeyRUQJIWRFEDZJLD-UHFFFAOYSA-N
XLogP4.52
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.52
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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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-fluoro-N-(2-phenoxyphenyl)acetamide
CID 53239668
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-[1-(4-Ethoxy-1-methylcyclohexyl)piperidin-4-yl]-6-fluoro-5-methyl-1,3-benzoxazol-2-one
CID 42598358
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
(5-Methyl-2-oxo-benzooxazol-3-yl)-acetic acid ethyl ester
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one (CID 7456627) is 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one is CCCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21.
What is the InChIKey of 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is RUQJIWRFEDZJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-4-7-12-23-18-9-6-5-8-16(18)14-21-17-13-15(2)10-11-19(17)24-20(21)22/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3.
What are the key properties of 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one?
5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 325.41 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-pentoxyphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 7456627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).