4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid

C35H49NO6 — CID 176886368

IUPAC4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc([C@]2(CCN(Cc3ccc(OC4CCC(C(=O)O)CC4)cc3)C(=O)C(C)(C)C)CCOC(C)(C)C2)cc1
InChIInChI=1S/C35H49NO6/c1-33(2,3)32(39)36(23-25-7-13-29(14-8-25)42-30-15-9-26(10-16-30)31(37)38)21-19-35(20-22-41-34(4,5)24-35)27-11-17-28(40-6)18-12-27/h7-8,11-14,17-18,26,30H,9-10,15-16,19-24H2,1-6H3,(H,37,38)/t26?,30?,35-/m1/s1
InChIKeyQAKSDVYISQZVFO-YJFOBXNISA-N
MW579.78 g/mol
LogP7.01
Rot. Bonds10

About 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 176886368) has the molecular formula C35H49NO6 and a molecular weight of 579.78 g/mol. Its IUPAC name is 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID176886368
Molecular FormulaC35H49NO6
Molecular Weight579.78 g/mol
Exact Mass579.36
IUPAC Name4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc([C@]2(CCN(Cc3ccc(OC4CCC(C(=O)O)CC4)cc3)C(=O)C(C)(C)C)CCOC(C)(C)C2)cc1
InChIInChI=1S/C35H49NO6/c1-33(2,3)32(39)36(23-25-7-13-29(14-8-25)42-30-15-9-26(10-16-30)31(37)38)21-19-35(20-22-41-34(4,5)24-35)27-11-17-28(40-6)18-12-27/h7-8,11-14,17-18,26,30H,9-10,15-16,19-24H2,1-6H3,(H,37,38)/t26?,30?,35-/m1/s1
InChIKeyQAKSDVYISQZVFO-YJFOBXNISA-N
XLogP7.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[4-[[2,2-dimethylpropanoyl-[2-[2,2-dimethyl-4-(4-pyrrolidin-1-ylphenyl)oxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylate
CID 176886394
N-benzyl-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]propanamide
CID 35045613
N-benzyl-N-[2-[(2S,4S)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethyl]acetamide
CID 1147415
N-(furan-2-ylmethyl)-N-[2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 39377991
N-benzyl-N-[2-[4-[4-(dimethylamino)phenyl]-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 23796110
4-(4-methoxyphenyl)-2,2-dimethyl-4-propyloxane
CID 123921780
2-[3-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 176886503
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3761760
N-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]propanamide
CID 7079370
methyl 2-[4-[4-[[2-[4-(4-methoxyphenyl)oxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenoxy]piperidin-1-yl]acetate
CID 176886278
N-[2-(2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2877768
tert-butyl 4-[[(1S)-4-[4-[[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl-(3,3,3-trifluoro-2,2-dimethylpropyl)amino]methyl]phenyl]cyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
CID 176886412

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid (CID 176886368) is 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid is COc1ccc([C@]2(CCN(Cc3ccc(OC4CCC(C(=O)O)CC4)cc3)C(=O)C(C)(C)C)CCOC(C)(C)C2)cc1.
What is the InChIKey of 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is QAKSDVYISQZVFO-YJFOBXNISA-N. The full InChI is InChI=1S/C35H49NO6/c1-33(2,3)32(39)36(23-25-7-13-29(14-8-25)42-30-15-9-26(10-16-30)31(37)38)21-19-35(20-22-41-34(4,5)24-35)27-11-17-28(40-6)18-12-27/h7-8,11-14,17-18,26,30H,9-10,15-16,19-24H2,1-6H3,(H,37,38)/t26?,30?,35-/m1/s1.
What are the key properties of 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 579.78 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2,2-dimethylpropanoyl-[2-[(4R)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]amino]methyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176886368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).