6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one

C16H14ClNO2 — CID 61084211

IUPAC6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(CC(Cl)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C16H14ClNO2/c1-10-2-4-11(5-3-10)8-13(17)12-6-7-14-15(9-12)20-16(19)18-14/h2-7,9,13H,8H2,1H3,(H,18,19)
InChIKeyLRKAYRVBTIDTLE-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.95
Rot. Bonds3

About 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one

6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one (PubChem CID 61084211) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
PubChem CID61084211
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one
SMILESCc1ccc(CC(Cl)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C16H14ClNO2/c1-10-2-4-11(5-3-10)8-13(17)12-6-7-14-15(9-12)20-16(19)18-14/h2-7,9,13H,8H2,1H3,(H,18,19)
InChIKeyLRKAYRVBTIDTLE-UHFFFAOYSA-N
XLogP3.95
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-chlorodecyl)-3H-1,3-benzoxazol-2-one
CID 65426013
6-[1-chloro-2-[2-hydroxyethyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 82214973
6-[2-(3,4-dichlorophenyl)-1-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 63047192
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
CID 82214972
6-[2-[butyl(methyl)amino]-1-chloroethyl]-3H-1,3-benzoxazol-2-one
CID 82214976
6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-[(3-bromo-4-methylphenyl)-chloromethyl]-3H-1,3-benzoxazol-2-one
CID 81476085
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[chloro-(3,5-dichlorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61086643
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
6-[hydroxy-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089164
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829

Frequently Asked Questions

What is the IUPAC name of 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one (CID 61084211) is 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one is Cc1ccc(CC(Cl)c2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is LRKAYRVBTIDTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-10-2-4-11(5-3-10)8-13(17)12-6-7-14-15(9-12)20-16(19)18-14/h2-7,9,13H,8H2,1H3,(H,18,19).
What are the key properties of 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one?
6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 287.75 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-chloro-2-(4-methylphenyl)ethyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 61084211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).