5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide

C31H31Cl2NO3 — CID 22261719

IUPAC5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide
SMILESCC(C)(C)COc1cccc(CC(NC(=O)c2cccc3c(Cl)cccc23)C(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C31H31Cl2NO3/c1-31(2,3)19-37-23-11-4-8-20(16-23)17-28(29(35)21-9-5-10-22(32)18-21)34-30(36)26-14-6-13-25-24(26)12-7-15-27(25)33/h4-16,18,28-29,35H,17,19H2,1-3H3,(H,34,36)
InChIKeyXHCQXBKTABWDJX-UHFFFAOYSA-N
MW536.50 g/mol
LogP7.65
Rot. Bonds8

About 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide

5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide (PubChem CID 22261719) has the molecular formula C31H31Cl2NO3 and a molecular weight of 536.50 g/mol. Its IUPAC name is 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide
PubChem CID22261719
Molecular FormulaC31H31Cl2NO3
Molecular Weight536.50 g/mol
Exact Mass535.17
IUPAC Name5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide
SMILESCC(C)(C)COc1cccc(CC(NC(=O)c2cccc3c(Cl)cccc23)C(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C31H31Cl2NO3/c1-31(2,3)19-37-23-11-4-8-20(16-23)17-28(29(35)21-9-5-10-22(32)18-21)34-30(36)26-14-6-13-25-24(26)12-7-15-27(25)33/h4-16,18,28-29,35H,17,19H2,1-3H3,(H,34,36)
InChIKeyXHCQXBKTABWDJX-UHFFFAOYSA-N
XLogP7.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide
CID 22262327
N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 22262089
3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid
CID 22261786
4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide
CID 57454670
tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 22261756
4-fluoro-N-[1-(4-fluorophenyl)-1-hydroxy-3-(3-hydroxyphenyl)propan-2-yl]naphthalene-1-carboxamide
CID 22261489
4-chloro-N-[1-(3-chlorophenyl)propan-2-yl]pyridine-3-carboxamide
CID 81227390
2-(3-chlorophenyl)-1-(3-ethoxyphenyl)-N-methylethanamine
CID 60818609
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570879
(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol
CID 67671579
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 86593310
1-(3-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725602

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide (CID 22261719) is 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide is CC(C)(C)COc1cccc(CC(NC(=O)c2cccc3c(Cl)cccc23)C(O)c2cccc(Cl)c2)c1.
What is the InChIKey of 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide?
The InChIKey is XHCQXBKTABWDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2NO3/c1-31(2,3)19-37-23-11-4-8-20(16-23)17-28(29(35)21-9-5-10-22(32)18-21)34-30(36)26-14-6-13-25-24(26)12-7-15-27(25)33/h4-16,18,28-29,35H,17,19H2,1-3H3,(H,34,36).
What are the key properties of 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide?
5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide has a molecular weight of 536.50 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 22261719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).