2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid

C28H35F3O3 — CID 147388689

IUPAC2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(C(C)CC4CC(C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H35F3O3/c1-16-5-10-21(11-6-16)34-24-12-9-18-7-8-19(14-22(18)25(24)28(29,30)31)17(2)13-20-15-23(26(32)33)27(20,3)4/h7-9,12,14,16-17,20-21,23H,5-6,10-11,13,15H2,1-4H3,(H,32,33)
InChIKeyDMKSGGDNDVHKIS-UHFFFAOYSA-N
MW476.58 g/mol
LogP8.06
Rot. Bonds6

About 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid

2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid (PubChem CID 147388689) has the molecular formula C28H35F3O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
PubChem CID147388689
Molecular FormulaC28H35F3O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(C(C)CC4CC(C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H35F3O3/c1-16-5-10-21(11-6-16)34-24-12-9-18-7-8-19(14-22(18)25(24)28(29,30)31)17(2)13-20-15-23(26(32)33)27(20,3)4/h7-9,12,14,16-17,20-21,23H,5-6,10-11,13,15H2,1-4H3,(H,32,33)
InChIKeyDMKSGGDNDVHKIS-UHFFFAOYSA-N
XLogP8.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid
CID 159992242
cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
CID 73293064
cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 162602594
2,2-dimethyl-3-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methylamino]cyclobutane-1-carboxylic acid
CID 73294145
trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 73292177
4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 162059372
3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 90026730
2,2-dimethyl-3-[3-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propylamino]cyclobutane-1-carboxylic acid
CID 90027905
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 118255510
2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid
CID 134292462
1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid
CID 73292734

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid (CID 147388689) is 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid is CC1CCC(Oc2ccc3ccc(C(C)CC4CC(C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid?
The InChIKey is DMKSGGDNDVHKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O3/c1-16-5-10-21(11-6-16)34-24-12-9-18-7-8-19(14-22(18)25(24)28(29,30)31)17(2)13-20-15-23(26(32)33)27(20,3)4/h7-9,12,14,16-17,20-21,23H,5-6,10-11,13,15H2,1-4H3,(H,32,33).
What are the key properties of 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid?
2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 147388689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).