(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

C17H11ClN2O4 — CID 18207225

IUPAC(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESN#Cc1cccc(OC(=O)CCn2c(=O)oc3cc(Cl)ccc32)c1
InChIInChI=1S/C17H11ClN2O4/c18-12-4-5-14-15(9-12)24-17(22)20(14)7-6-16(21)23-13-3-1-2-11(8-13)10-19/h1-5,8-9H,6-7H2
InChIKeyLXDUUEKBBGAAIE-UHFFFAOYSA-N
MW342.74 g/mol
LogP3.12
Rot. Bonds4

About (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate

(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 18207225) has the molecular formula C17H11ClN2O4 and a molecular weight of 342.74 g/mol. Its IUPAC name is (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID18207225
Molecular FormulaC17H11ClN2O4
Molecular Weight342.74 g/mol
Exact Mass342.04
IUPAC Name(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESN#Cc1cccc(OC(=O)CCn2c(=O)oc3cc(Cl)ccc32)c1
InChIInChI=1S/C17H11ClN2O4/c18-12-4-5-14-15(9-12)24-17(22)20(14)7-6-16(21)23-13-3-1-2-11(8-13)10-19/h1-5,8-9H,6-7H2
InChIKeyLXDUUEKBBGAAIE-UHFFFAOYSA-N
XLogP3.12
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphthalen-1-yl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18208366
ethyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 121014059
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
CID 8986046
[4-(4-cyanophenyl)phenyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 26288748
[3-(cyclopropylcarbamoyl)phenyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 87006531
3-[3-(azepan-1-yl)-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one
CID 9036821
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 9255702
[2-(difluoromethoxy)phenyl]methyl 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 43051005
phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 16567881
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9425254
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 9181609

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 18207225) is (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is N#Cc1cccc(OC(=O)CCn2c(=O)oc3cc(Cl)ccc32)c1.
What is the InChIKey of (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is LXDUUEKBBGAAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O4/c18-12-4-5-14-15(9-12)24-17(22)20(14)7-6-16(21)23-13-3-1-2-11(8-13)10-19/h1-5,8-9H,6-7H2.
What are the key properties of (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate?
(3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 342.74 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 18207225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).