4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid

C29H37F3O3 — CID 162059372

IUPAC4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Oc2ccc3ccc([C@@H](C)CC4CCC(C(=O)O)CC4)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H37F3O3/c1-3-19-6-13-24(14-7-19)35-26-15-12-21-10-11-23(17-25(21)27(26)29(30,31)32)18(2)16-20-4-8-22(9-5-20)28(33)34/h10-12,15,17-20,22,24H,3-9,13-14,16H2,1-2H3,(H,33,34)/t18-,19?,20?,22?,24?/m0/s1
InChIKeyVRYGNOZOOMDEIB-PPTSWOGJSA-N
MW490.61 g/mol
LogP8.59
Rot. Bonds7

About 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid

4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid (PubChem CID 162059372) has the molecular formula C29H37F3O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
PubChem CID162059372
Molecular FormulaC29H37F3O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Oc2ccc3ccc([C@@H](C)CC4CCC(C(=O)O)CC4)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H37F3O3/c1-3-19-6-13-24(14-7-19)35-26-15-12-21-10-11-23(17-25(21)27(26)29(30,31)32)18(2)16-20-4-8-22(9-5-20)28(33)34/h10-12,15,17-20,22,24H,3-9,13-14,16H2,1-2H3,(H,33,34)/t18-,19?,20?,22?,24?/m0/s1
InChIKeyVRYGNOZOOMDEIB-PPTSWOGJSA-N
XLogP8.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid (CID 162059372) is 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid is CCC1CCC(Oc2ccc3ccc([C@@H](C)CC4CCC(C(=O)O)CC4)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid?
The InChIKey is VRYGNOZOOMDEIB-PPTSWOGJSA-N. The full InChI is InChI=1S/C29H37F3O3/c1-3-19-6-13-24(14-7-19)35-26-15-12-21-10-11-23(17-25(21)27(26)29(30,31)32)18(2)16-20-4-8-22(9-5-20)28(33)34/h10-12,15,17-20,22,24H,3-9,13-14,16H2,1-2H3,(H,33,34)/t18-,19?,20?,22?,24?/m0/s1.
What are the key properties of 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid?
4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid has a molecular weight of 490.61 g/mol, XLogP of 8.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162059372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).