ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate

C27H33FO3 — CID 58436317

IUPACethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC(=O)Cc2c(CC)ccc(-c3ccc(F)cc3)c2C)CCCCC1
InChIInChI=1S/C27H33FO3/c1-4-20-11-14-24(21-9-12-22(28)13-10-21)19(3)25(20)17-23(29)18-27(26(30)31-5-2)15-7-6-8-16-27/h9-14H,4-8,15-18H2,1-3H3
InChIKeyMSGJELMHKOOBNK-UHFFFAOYSA-N
MW424.56 g/mol
LogP6.38
Rot. Bonds8

About ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate

ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate (PubChem CID 58436317) has the molecular formula C27H33FO3 and a molecular weight of 424.56 g/mol. Its IUPAC name is ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate
PubChem CID58436317
Molecular FormulaC27H33FO3
Molecular Weight424.56 g/mol
Exact Mass424.24
IUPAC Nameethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC(=O)Cc2c(CC)ccc(-c3ccc(F)cc3)c2C)CCCCC1
InChIInChI=1S/C27H33FO3/c1-4-20-11-14-24(21-9-12-22(28)13-10-21)19(3)25(20)17-23(29)18-27(26(30)31-5-2)15-7-6-8-16-27/h9-14H,4-8,15-18H2,1-3H3
InChIKeyMSGJELMHKOOBNK-UHFFFAOYSA-N
XLogP6.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate (CID 58436317) is ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate is CCOC(=O)C1(CC(=O)Cc2c(CC)ccc(-c3ccc(F)cc3)c2C)CCCCC1.
What is the InChIKey of ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate?
The InChIKey is MSGJELMHKOOBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FO3/c1-4-20-11-14-24(21-9-12-22(28)13-10-21)19(3)25(20)17-23(29)18-27(26(30)31-5-2)15-7-6-8-16-27/h9-14H,4-8,15-18H2,1-3H3.
What are the key properties of ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate?
ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate has a molecular weight of 424.56 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxopropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58436317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).