3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid

C27H35NO3 — CID 134482682

IUPAC3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid
SMILESCOc1ccc(Nc2ccc(CCC(=O)O)cc2)cc1C1(C)CC2CC(C)CC(C2)C1
InChIInChI=1S/C27H35NO3/c1-18-12-20-14-21(13-18)17-27(2,16-20)24-15-23(9-10-25(24)31-3)28-22-7-4-19(5-8-22)6-11-26(29)30/h4-5,7-10,15,18,20-21,28H,6,11-14,16-17H2,1-3H3,(H,29,30)
InChIKeyXBARCNOSYVAUCL-UHFFFAOYSA-N
MW421.58 g/mol
LogP6.56
Rot. Bonds7

About 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid

3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid (PubChem CID 134482682) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid
PubChem CID134482682
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid
SMILESCOc1ccc(Nc2ccc(CCC(=O)O)cc2)cc1C1(C)CC2CC(C)CC(C2)C1
InChIInChI=1S/C27H35NO3/c1-18-12-20-14-21(13-18)17-27(2,16-20)24-15-23(9-10-25(24)31-3)28-22-7-4-19(5-8-22)6-11-26(29)30/h4-5,7-10,15,18,20-21,28H,6,11-14,16-17H2,1-3H3,(H,29,30)
InChIKeyXBARCNOSYVAUCL-UHFFFAOYSA-N
XLogP6.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
CID 11595336
N-(4-anilino-2-methoxyphenyl)adamantane-1-carboxamide
CID 110179453
3-[[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]benzoyl]amino]benzoic acid
CID 155697350
3-[4-[3-(3-chloro-4-methoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252525
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
CID 135008863
3-[2-(4-propan-2-yloxyanilino)-1-[(1S,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118310601
3-[6-methoxy-2-(4-propan-2-yloxyanilino)-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118318687
3-[3-[[(3aS,5R,6R,7aR)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]oxy]-4-methoxyphenyl]propanoic acid;acetic acid
CID 172910732
3-[6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(5S)-3,3,5-trimethylcyclohexyl]imidazo[4,5-b]pyridin-5-yl]propanoic acid
CID 162611255
methyl 2-[3-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]-5-(trifluoromethyl)anilino]-5-methylbenzoate
CID 155696971
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid (CID 134482682) is 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid is COc1ccc(Nc2ccc(CCC(=O)O)cc2)cc1C1(C)CC2CC(C)CC(C2)C1.
What is the InChIKey of 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid?
The InChIKey is XBARCNOSYVAUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-18-12-20-14-21(13-18)17-27(2,16-20)24-15-23(9-10-25(24)31-3)28-22-7-4-19(5-8-22)6-11-26(29)30/h4-5,7-10,15,18,20-21,28H,6,11-14,16-17H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid?
3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid has a molecular weight of 421.58 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-methoxyanilino]phenyl]propanoic acid is sourced from PubChem (CID 134482682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).