3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid

C33H34ClNO4 — CID 58560966

IUPAC3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(COc1ccc2cc(C)ccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClNO4/c1-3-4-30(23-7-9-25(10-8-23)33(38)35-18-17-32(36)37)31(24-11-14-28(34)15-12-24)21-39-29-16-13-26-19-22(2)5-6-27(26)20-29/h5-16,19-20,30-31H,3-4,17-18,21H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyYLCBOXQOYODHRN-UHFFFAOYSA-N
MW544.09 g/mol
LogP7.75
Rot. Bonds12

About 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid (PubChem CID 58560966) has the molecular formula C33H34ClNO4 and a molecular weight of 544.09 g/mol. Its IUPAC name is 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
PubChem CID58560966
Molecular FormulaC33H34ClNO4
Molecular Weight544.09 g/mol
Exact Mass543.22
IUPAC Name3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid
SMILESCCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(COc1ccc2cc(C)ccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C33H34ClNO4/c1-3-4-30(23-7-9-25(10-8-23)33(38)35-18-17-32(36)37)31(24-11-14-28(34)15-12-24)21-39-29-16-13-26-19-22(2)5-6-27(26)20-29/h5-16,19-20,30-31H,3-4,17-18,21H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyYLCBOXQOYODHRN-UHFFFAOYSA-N
XLogP7.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.09
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[amino-[4-[2-(4-chlorophenyl)-1-(4-methylphenoxy)hexan-3-yl]benzoyl]amino]propanoic acid
CID 58560993
3-[[4-[1-(4-chlorophenyl)-1-(naphthalen-2-ylmethoxy)pentan-2-yl]benzoyl]amino]propanoic acid
CID 75231028
3-[[4-[(2S)-1-(4-chlorophenyl)-1-(6-cyanonaphthalen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829831
3-[[4-[1-[6-(hydroxymethyl)naphthalen-2-yl]-1-(4-methoxyphenyl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46829607
3-[[4-[(2S,3R)-1-[(2,4,6-trifluoroanilino)methoxy]-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzoyl]amino]propanoic acid
CID 145417697
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 58995089
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[(4-phenylphenyl)methoxy]pentan-2-yl]benzoyl]amino]propanoic acid
CID 46897029
methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate
CID 67490680
3-[[4-[1-(4-chlorophenyl)-1-(3-methyl-1-benzothiophen-2-yl)pentan-2-yl]benzoyl]amino]propanoic acid
CID 46851827
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3-fluorophenoxy]hexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146225527
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid (CID 58560966) is 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid is CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(COc1ccc2cc(C)ccc2c1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is YLCBOXQOYODHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO4/c1-3-4-30(23-7-9-25(10-8-23)33(38)35-18-17-32(36)37)31(24-11-14-28(34)15-12-24)21-39-29-16-13-26-19-22(2)5-6-27(26)20-29/h5-16,19-20,30-31H,3-4,17-18,21H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 544.09 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-chlorophenyl)-1-(6-methylnaphthalen-2-yl)oxyhexan-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58560966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).