4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid

C23H33NO4 — CID 70834959

IUPAC4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
SMILESCC1CN(C(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)CCC(C)(C)C1
InChIInChI=1S/C23H33NO4/c1-16-14-23(2,3)12-13-24(15-16)21(25)17-4-8-19(9-5-17)28-20-10-6-18(7-11-20)22(26)27/h4-5,8-9,16,18,20H,6-7,10-15H2,1-3H3,(H,26,27)
InChIKeyHGQBFAJCYKYMLS-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.61
Rot. Bonds4

About 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid

4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 70834959) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
PubChem CID70834959
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
SMILESCC1CN(C(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)CCC(C)(C)C1
InChIInChI=1S/C23H33NO4/c1-16-14-23(2,3)12-13-24(15-16)21(25)17-4-8-19(9-5-17)28-20-10-6-18(7-11-20)22(26)27/h4-5,8-9,16,18,20H,6-7,10-15H2,1-3H3,(H,26,27)
InChIKeyHGQBFAJCYKYMLS-UHFFFAOYSA-N
XLogP4.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyclobutyloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 119354149
4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
CID 24963336
3-methyl-1-[4-(oxan-4-yloxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119257401
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
(3S,4S)-1-(4-cyclobutyloxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951522
1-(4-propan-2-yloxybenzoyl)piperidine-4-carboxylic acid
CID 17200636
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
cyclopropyl-[4-[4-[(2S)-2-methylpiperidine-1-carbonyl]phenoxy]piperidin-1-yl]methanone
CID 42466727
6-azaspiro[2.5]octan-6-yl-[4-(oxolan-3-yloxy)phenyl]methanone
CID 136538070
4-(3-methylcyclobutyl)oxybenzoic acid
CID 156751955
cyclopropyl-[4-[4-[(3R)-3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenoxy]piperidin-1-yl]methanone
CID 42116086

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid (CID 70834959) is 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid is CC1CN(C(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)CCC(C)(C)C1.
What is the InChIKey of 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is HGQBFAJCYKYMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-16-14-23(2,3)12-13-24(15-16)21(25)17-4-8-19(9-5-17)28-20-10-6-18(7-11-20)22(26)27/h4-5,8-9,16,18,20H,6-7,10-15H2,1-3H3,(H,26,27).
What are the key properties of 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid?
4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 387.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70834959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).