N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

C32H36ClNO3 — CID 22262089

IUPACN-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESCC(C)(C)COc1cccc(CC(NC(=O)c2cccc3c2C=CCCC3)C(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C32H36ClNO3/c1-32(2,3)21-37-26-15-7-10-22(18-26)19-29(30(35)24-13-8-14-25(33)20-24)34-31(36)28-17-9-12-23-11-5-4-6-16-27(23)28/h6-10,12-18,20,29-30,35H,4-5,11,19,21H2,1-3H3,(H,34,36)
InChIKeySOGZVUUHCZOWME-UHFFFAOYSA-N
MW518.10 g/mol
LogP7.19
Rot. Bonds8

About N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (PubChem CID 22262089) has the molecular formula C32H36ClNO3 and a molecular weight of 518.10 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
PubChem CID22262089
Molecular FormulaC32H36ClNO3
Molecular Weight518.10 g/mol
Exact Mass517.24
IUPAC NameN-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
SMILESCC(C)(C)COc1cccc(CC(NC(=O)c2cccc3c2C=CCCC3)C(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C32H36ClNO3/c1-32(2,3)21-37-26-15-7-10-22(18-26)19-29(30(35)24-13-8-14-25(33)20-24)34-31(36)28-17-9-12-23-11-5-4-6-16-27(23)28/h6-10,12-18,20,29-30,35H,4-5,11,19,21H2,1-3H3,(H,34,36)
InChIKeySOGZVUUHCZOWME-UHFFFAOYSA-N
XLogP7.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]naphthalene-1-carboxamide
CID 22261719
N-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 22261703
3-(3-chlorophenyl)-2-[[3-(2,2-dimethylpropoxy)phenyl]methyl]-3-hydroxypropanoic acid
CID 22261786
N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide
CID 22262327
tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 22261756
2-(3-chlorophenyl)-1-(3-ethoxyphenyl)-N-methylethanamine
CID 60818609
(5Z)-7,8,9,10-tetrahydrobenzo[8]annulene-4-carboxylic acid
CID 22261741
(1R,2R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-3-methylbutan-1-ol
CID 67671579
4-chloro-N-[1-(3-chlorophenyl)propan-2-yl]pyridine-3-carboxamide
CID 81227390
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 86593310
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
1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropoxy)benzene
CID 118887194

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The IUPAC name of 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) is N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is CC(C)(C)COc1cccc(CC(NC(=O)c2cccc3c2C=CCCC3)C(O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
The InChIKey is SOGZVUUHCZOWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClNO3/c1-32(2,3)21-37-26-15-7-10-22(18-26)19-29(30(35)24-13-8-14-25(33)20-24)34-31(36)28-17-9-12-23-11-5-4-6-16-27(23)28/h6-10,12-18,20,29-30,35H,4-5,11,19,21H2,1-3H3,(H,34,36).
What are the key properties of N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?
N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide has a molecular weight of 518.10 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-3-[3-(2,2-dimethylpropoxy)phenyl]-1-hydroxypropan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is sourced from PubChem (CID 22262089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).