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

C26H28ClNO5 — CID 95733607

IUPACN-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C26H28ClNO5/c1-4-31-22-14-18(15-23(32-5-2)25(22)33-6-3)26(30)28-21-13-12-19(27)16-20(21)24(29)17-10-8-7-9-11-17/h7-16,24,29H,4-6H2,1-3H3,(H,28,30)/t24-/m0/s1
InChIKeyXRPFBKKRSBLBBS-DEOSSOPVSA-N
MW469.97 g/mol
LogP5.87
Rot. Bonds10

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

N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide (PubChem CID 95733607) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide
PubChem CID95733607
Molecular FormulaC26H28ClNO5
Molecular Weight469.97 g/mol
Exact Mass469.17
IUPAC NameN-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc(OCC)c1OCC
InChIInChI=1S/C26H28ClNO5/c1-4-31-22-14-18(15-23(32-5-2)25(22)33-6-3)26(30)28-21-13-12-19(27)16-20(21)24(29)17-10-8-7-9-11-17/h7-16,24,29H,4-6H2,1-3H3,(H,28,30)/t24-/m0/s1
InChIKeyXRPFBKKRSBLBBS-DEOSSOPVSA-N
XLogP5.87
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
CID 95733551
3-bromo-N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-4-ethoxybenzamide
CID 95733575
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-[hydroxy(phenyl)methyl]phenyl]propanamide
CID 50882557
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-3,4-dimethylbenzamide
CID 50882522
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
3-chloro-N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]-4-methylbenzamide
CID 50882569
3,4,5-triethoxy-N-(2-propan-2-ylphenyl)benzamide
CID 1350696
N-[4-chloro-2-[(1R)-1-hydroxypropyl]phenyl]benzamide
CID 7337863
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]naphthalene-1-carboxamide
CID 50882541

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide (CID 95733607) is N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc(OCC)c1OCC.
What is the InChIKey of N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide?
The InChIKey is XRPFBKKRSBLBBS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-4-31-22-14-18(15-23(32-5-2)25(22)33-6-3)26(30)28-21-13-12-19(27)16-20(21)24(29)17-10-8-7-9-11-17/h7-16,24,29H,4-6H2,1-3H3,(H,28,30)/t24-/m0/s1.
What are the key properties of N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide?
N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide has a molecular weight of 469.97 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(S)-hydroxy(phenyl)methyl]phenyl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 95733607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).