6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

C15H11Cl2NO3 — CID 42600742

IUPAC6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C15H11Cl2NO3/c1-18-12-5-2-8(6-13(12)21-15(18)20)14(19)10-4-3-9(16)7-11(10)17/h2-7,14,19H,1H3
InChIKeyPCIFEZOADCDONL-UHFFFAOYSA-N
MW324.16 g/mol
LogP3.52
Rot. Bonds2

About 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 42600742) has the molecular formula C15H11Cl2NO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID42600742
Molecular FormulaC15H11Cl2NO3
Molecular Weight324.16 g/mol
Exact Mass323.01
IUPAC Name6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C15H11Cl2NO3/c1-18-12-5-2-8(6-13(12)21-15(18)20)14(19)10-4-3-9(16)7-11(10)17/h2-7,14,19H,1H3
InChIKeyPCIFEZOADCDONL-UHFFFAOYSA-N
XLogP3.52
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (CID 42600742) is 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(O)c3ccc(Cl)cc3Cl)ccc21.
What is the InChIKey of 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is PCIFEZOADCDONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO3/c1-18-12-5-2-8(6-13(12)21-15(18)20)14(19)10-4-3-9(16)7-11(10)17/h2-7,14,19H,1H3.
What are the key properties of 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 324.16 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 42600742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).