5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one

C16H15ClN2O3 — CID 90675980

IUPAC5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
SMILESCN(Cc1cccc(O)c1)Cn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClN2O3/c1-18(9-11-3-2-4-13(20)7-11)10-19-14-8-12(17)5-6-15(14)22-16(19)21/h2-8,20H,9-10H2,1H3
InChIKeyTYRHJHKAAKTPRY-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.04
Rot. Bonds4

About 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one

5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one (PubChem CID 90675980) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
PubChem CID90675980
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
SMILESCN(Cc1cccc(O)c1)Cn1c(=O)oc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClN2O3/c1-18(9-11-3-2-4-13(20)7-11)10-19-14-8-12(17)5-6-15(14)22-16(19)21/h2-8,20H,9-10H2,1H3
InChIKeyTYRHJHKAAKTPRY-UHFFFAOYSA-N
XLogP3.04
TPSA58.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one (CID 90675980) is 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one is CN(Cc1cccc(O)c1)Cn1c(=O)oc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
The InChIKey is TYRHJHKAAKTPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-18(9-11-3-2-4-13(20)7-11)10-19-14-8-12(17)5-6-15(14)22-16(19)21/h2-8,20H,9-10H2,1H3.
What are the key properties of 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one?
5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one has a molecular weight of 318.76 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 90675980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).