3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide

C22H19BrClNO3 — CID 95733575

IUPAC3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc1Br
InChIInChI=1S/C22H19BrClNO3/c1-2-28-20-11-8-15(12-18(20)23)22(27)25-19-10-9-16(24)13-17(19)21(26)14-6-4-3-5-7-14/h3-13,21,26H,2H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyFJBOKAROETXMBO-NRFANRHFSA-N
MW460.76 g/mol
LogP5.84
Rot. Bonds6

About 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide

3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide (PubChem CID 95733575) has the molecular formula C22H19BrClNO3 and a molecular weight of 460.76 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
PubChem CID95733575
Molecular FormulaC22H19BrClNO3
Molecular Weight460.76 g/mol
Exact Mass459.02
IUPAC Name3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc1Br
InChIInChI=1S/C22H19BrClNO3/c1-2-28-20-11-8-15(12-18(20)23)22(27)25-19-10-9-16(24)13-17(19)21(26)14-6-4-3-5-7-14/h3-13,21,26H,2H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyFJBOKAROETXMBO-NRFANRHFSA-N
XLogP5.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
CID 95733551
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide
CID 95733607
3-chloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide
CID 95733559
3-chloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-4-methylbenzamide
CID 50882569
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3,4-dimethylbenzamide
CID 50882522
3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide
CID 95733581
3-butoxy-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]benzamide
CID 95733544
N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3-methoxybenzamide
CID 95362021
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]propanamide
CID 50882557
5-chloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-2-methoxybenzamide
CID 50882360
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
3-bromo-4-ethoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17151006

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide (CID 95733575) is 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide?
The InChIKey is FJBOKAROETXMBO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19BrClNO3/c1-2-28-20-11-8-15(12-18(20)23)22(27)25-19-10-9-16(24)13-17(19)21(26)14-6-4-3-5-7-14/h3-13,21,26H,2H2,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide?
3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide has a molecular weight of 460.76 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide is sourced from PubChem (CID 95733575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).