5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline

C63H61ClN4O11 — CID 157069663

IUPAC5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline
SMILESNc1cccc(CCOc2ccccc2)c1.O=C(Nc1cccc(CCOc2ccccc2)c1)c1cc(Cl)ccc1O.O=[N+]([O-])c1cccc(CCO)c1.O=[N+]([O-])c1cccc(CCOc2ccccc2)c1.Oc1ccccc1
InChIInChI=1S/C21H18ClNO3.C14H13NO3.C14H15NO.C8H9NO3.C6H6O/c22-16-9-10-20(24)19(14-16)21(25)23-17-6-4-5-15(13-17)11-12-26-18-7-2-1-3-8-18;16-15(17)13-6-4-5-12(11-13)9-10-18-14-7-2-1-3-8-14;15-13-6-4-5-12(11-13)9-10-16-14-7-2-1-3-8-14;10-5-4-7-2-1-3-8(6-7)9(11)12;7-6-4-2-1-3-5-6/h1-10,13-14,24H,11-12H2,(H,23,25);1-8,11H,9-10H2;1-8,11H,9-10,15H2;1-3,6,10H,4-5H2;1-5,7H
InChIKeyACGWZHKNQJBIJH-UHFFFAOYSA-N
MW1085.65 g/mol
LogP13.55
Rot. Bonds18

About 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline

5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline (PubChem CID 157069663) has the molecular formula C63H61ClN4O11 and a molecular weight of 1085.65 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline
PubChem CID157069663
Molecular FormulaC63H61ClN4O11
Molecular Weight1085.65 g/mol
Exact Mass1084.40
IUPAC Name5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline
SMILESNc1cccc(CCOc2ccccc2)c1.O=C(Nc1cccc(CCOc2ccccc2)c1)c1cc(Cl)ccc1O.O=[N+]([O-])c1cccc(CCO)c1.O=[N+]([O-])c1cccc(CCOc2ccccc2)c1.Oc1ccccc1
InChIInChI=1S/C21H18ClNO3.C14H13NO3.C14H15NO.C8H9NO3.C6H6O/c22-16-9-10-20(24)19(14-16)21(25)23-17-6-4-5-15(13-17)11-12-26-18-7-2-1-3-8-18;16-15(17)13-6-4-5-12(11-13)9-10-18-14-7-2-1-3-8-14;15-13-6-4-5-12(11-13)9-10-16-14-7-2-1-3-8-14;10-5-4-7-2-1-3-8(6-7)9(11)12;7-6-4-2-1-3-5-6/h1-10,13-14,24H,11-12H2,(H,23,25);1-8,11H,9-10H2;1-8,11H,9-10,15H2;1-3,6,10H,4-5H2;1-5,7H
InChIKeyACGWZHKNQJBIJH-UHFFFAOYSA-N
XLogP13.55
TPSA229.78 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.65
LogP ≤ 513.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
N-(3-nitrophenyl)-3-(2-phenylethoxy)benzamide
CID 17134273
benzyl-dimethyl-(2-phenoxyethyl)azanium;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CID 174845396
2-chloro-5-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 130176587
2-nitro-N-[3-(2-phenylethoxy)phenyl]benzamide
CID 17142104
2-aminoethanol;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CID 14992
3-[(4-chlorophenoxy)methyl]-N-(3-nitrophenyl)benzamide
CID 1225516
3-(3-aminophenyl)-N-(3-nitrophenyl)propanamide
CID 115341147
5-chloro-N-[3-(cyanomethoxy)phenyl]-2-hydroxybenzamide
CID 43369133
5-chloro-2-(methylamino)-N-(3-nitrophenyl)benzamide
CID 62166987
5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
CID 71312570
5-chloro-2-hydroxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 70853824

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline?
The IUPAC name of 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline (CID 157069663) is 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline.
What is the SMILES notation for 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline?
The canonical SMILES for 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline is Nc1cccc(CCOc2ccccc2)c1.O=C(Nc1cccc(CCOc2ccccc2)c1)c1cc(Cl)ccc1O.O=[N+]([O-])c1cccc(CCO)c1.O=[N+]([O-])c1cccc(CCOc2ccccc2)c1.Oc1ccccc1.
What is the InChIKey of 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline?
The InChIKey is ACGWZHKNQJBIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3.C14H13NO3.C14H15NO.C8H9NO3.C6H6O/c22-16-9-10-20(24)19(14-16)21(25)23-17-6-4-5-15(13-17)11-12-26-18-7-2-1-3-8-18;16-15(17)13-6-4-5-12(11-13)9-10-18-14-7-2-1-3-8-14;15-13-6-4-5-12(11-13)9-10-16-14-7-2-1-3-8-14;10-5-4-7-2-1-3-8(6-7)9(11)12;7-6-4-2-1-3-5-6/h1-10,13-14,24H,11-12H2,(H,23,25);1-8,11H,9-10H2;1-8,11H,9-10,15H2;1-3,6,10H,4-5H2;1-5,7H.
What are the key properties of 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline?
5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline has a molecular weight of 1085.65 g/mol, XLogP of 13.55, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-N-[3-(2-phenoxyethyl)phenyl]benzamide;1-nitro-3-(2-phenoxyethyl)benzene;2-(3-nitrophenyl)ethanol;phenol;3-(2-phenoxyethyl)aniline is sourced from PubChem (CID 157069663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).