ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate

C24H27FO4 — CID 58545459

IUPACethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2cc(-c3ccc(F)cc3)ccc2C)CCCCC1
InChIInChI=1S/C24H27FO4/c1-3-28-23(27)24(13-5-4-6-14-24)29-22(26)16-20-15-19(8-7-17(20)2)18-9-11-21(25)12-10-18/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyRBKYKBDGWSRCSM-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.15
Rot. Bonds6

About ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate

ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate (PubChem CID 58545459) has the molecular formula C24H27FO4 and a molecular weight of 398.47 g/mol. Its IUPAC name is ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate
PubChem CID58545459
Molecular FormulaC24H27FO4
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Nameethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2cc(-c3ccc(F)cc3)ccc2C)CCCCC1
InChIInChI=1S/C24H27FO4/c1-3-28-23(27)24(13-5-4-6-14-24)29-22(26)16-20-15-19(8-7-17(20)2)18-9-11-21(25)12-10-18/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyRBKYKBDGWSRCSM-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate (CID 58545459) is ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate is CCOC(=O)C1(OC(=O)Cc2cc(-c3ccc(F)cc3)ccc2C)CCCCC1.
What is the InChIKey of ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate?
The InChIKey is RBKYKBDGWSRCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO4/c1-3-28-23(27)24(13-5-4-6-14-24)29-22(26)16-20-15-19(8-7-17(20)2)18-9-11-21(25)12-10-18/h7-12,15H,3-6,13-14,16H2,1-2H3.
What are the key properties of ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate?
ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[5-(4-fluorophenyl)-2-methylphenyl]acetyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 58545459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).