3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide

C21H16Cl3NO3 — CID 95733581

IUPAC3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc1Cl
InChIInChI=1S/C21H16Cl3NO3/c1-28-20-16(23)9-13(10-17(20)24)21(27)25-18-8-7-14(22)11-15(18)19(26)12-5-3-2-4-6-12/h2-11,19,26H,1H3,(H,25,27)/t19-/m0/s1
InChIKeyWIFQOPVQQZSPRN-IBGZPJMESA-N
MW436.72 g/mol
LogP5.99
Rot. Bonds5

About 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide

3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide (PubChem CID 95733581) has the molecular formula C21H16Cl3NO3 and a molecular weight of 436.72 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide
PubChem CID95733581
Molecular FormulaC21H16Cl3NO3
Molecular Weight436.72 g/mol
Exact Mass435.02
IUPAC Name3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide
SMILESCOc1c(Cl)cc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc1Cl
InChIInChI=1S/C21H16Cl3NO3/c1-28-20-16(23)9-13(10-17(20)24)21(27)25-18-8-7-14(22)11-15(18)19(26)12-5-3-2-4-6-12/h2-11,19,26H,1H3,(H,25,27)/t19-/m0/s1
InChIKeyWIFQOPVQQZSPRN-IBGZPJMESA-N
XLogP5.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide
CID 95733559
N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3-methoxybenzamide
CID 95362021
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide
CID 95733607
3-chloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-4-methylbenzamide
CID 50882569
5-chloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-2-methoxybenzamide
CID 50882360
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-2-methoxybenzamide
CID 95557632
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3,4-dimethylbenzamide
CID 50882522
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
CID 95733551
4-bromo-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 50882559
4-bromo-N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 95733480
N-(2-benzoyl-4-chlorophenyl)-3,5-dichloro-4-methoxybenzamide
CID 4512455
3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
CID 95733575

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide?
The IUPAC name of 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide (CID 95733581) is 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide is COc1c(Cl)cc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide?
The InChIKey is WIFQOPVQQZSPRN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16Cl3NO3/c1-28-20-16(23)9-13(10-17(20)24)21(27)25-18-8-7-14(22)11-15(18)19(26)12-5-3-2-4-6-12/h2-11,19,26H,1H3,(H,25,27)/t19-/m0/s1.
What are the key properties of 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide?
3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide has a molecular weight of 436.72 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 95733581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).