5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide

C22H15BrCl2N2O2 — CID 163300787

IUPAC5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C22H15BrCl2N2O2/c1-12-8-16(18(11-26)13-2-5-15(24)6-3-13)19(25)10-20(12)27-22(29)17-9-14(23)4-7-21(17)28/h2-10,18,28H,1H3,(H,27,29)
InChIKeyYOCADLAHBBKVGB-UHFFFAOYSA-N
MW490.18 g/mol
LogP6.68
Rot. Bonds4

About 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide

5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide (PubChem CID 163300787) has the molecular formula C22H15BrCl2N2O2 and a molecular weight of 490.18 g/mol. Its IUPAC name is 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
PubChem CID163300787
Molecular FormulaC22H15BrCl2N2O2
Molecular Weight490.18 g/mol
Exact Mass487.97
IUPAC Name5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C22H15BrCl2N2O2/c1-12-8-16(18(11-26)13-2-5-15(24)6-3-13)19(25)10-20(12)27-22(29)17-9-14(23)4-7-21(17)28/h2-10,18,28H,1H3,(H,27,29)
InChIKeyYOCADLAHBBKVGB-UHFFFAOYSA-N
XLogP6.68
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.18
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 157249814
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257531
2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluorobenzamide
CID 159045454
2-amino-4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-hydroxybenzamide;2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3,4-dihydroxybenzamide;4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2,3-dihydroxybenzamide;4-chloro-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-hydroxy-2-sulfanylbenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2,5-dihydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-2,3-dihydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 167553018
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]methanesulfonamide
CID 17381718
6-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728163
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
CID 4225828
2-amino-N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]benzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-3-fluoro-2-hydroxybenzamide;N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-2-sulfanylbenzamide;molecular hydrogen
CID 160891337

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide (CID 163300787) is 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Br)ccc1O.
What is the InChIKey of 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide?
The InChIKey is YOCADLAHBBKVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2N2O2/c1-12-8-16(18(11-26)13-2-5-15(24)6-3-13)19(25)10-20(12)27-22(29)17-9-14(23)4-7-21(17)28/h2-10,18,28H,1H3,(H,27,29).
What are the key properties of 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide?
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide has a molecular weight of 490.18 g/mol, XLogP of 6.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide is sourced from PubChem (CID 163300787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).