ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate

C23H18ClNO3 — CID 50850782

IUPACethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1Cl
InChIInChI=1S/C23H18ClNO3/c1-2-27-22(26)14-17-8-9-18(12-19(17)24)23-25-20-13-16(10-11-21(20)28-23)15-6-4-3-5-7-15/h3-13H,2,14H2,1H3
InChIKeyXBOCSNPVJSRHPN-UHFFFAOYSA-N
MW391.85 g/mol
LogP5.92
Rot. Bonds5

About ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate

ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate (PubChem CID 50850782) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
PubChem CID50850782
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Nameethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1Cl
InChIInChI=1S/C23H18ClNO3/c1-2-27-22(26)14-17-8-9-18(12-19(17)24)23-25-20-13-16(10-11-21(20)28-23)15-6-4-3-5-7-15/h3-13H,2,14H2,1H3
InChIKeyXBOCSNPVJSRHPN-UHFFFAOYSA-N
XLogP5.92
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate 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

ethyl 2-[3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850714
2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 10266812
2-(3,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 91678574
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
2-(5-phenyl-1,3-benzoxazol-2-yl)acetic acid
CID 23468057
ethyl 2-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850175
sodium;ethanolate;2-(4-ethoxy-3-nitrophenyl)-5-phenyl-1,3-benzoxazole
CID 161193343
2-(2,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 95911059
2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
CID 50850862
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 2995800
ethyl 2-(4,5-diphenyl-1,3-oxazol-2-yl)acetate
CID 14971801
4-(1,3-benzoxazol-2-yl)-2-chlorobenzoyl chloride
CID 20556598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate (CID 50850782) is ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate?
The InChIKey is XBOCSNPVJSRHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3/c1-2-27-22(26)14-17-8-9-18(12-19(17)24)23-25-20-13-16(10-11-21(20)28-23)15-6-4-3-5-7-15/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate?
ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate has a molecular weight of 391.85 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate is sourced from PubChem (CID 50850782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).