N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide

C23H20ClF2NO3 — CID 46820313

IUPACN-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide
SMILESCOc1ccc(CC(NC(=O)c2cc(F)c(F)cc2Cl)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H20ClF2NO3/c1-29-16-7-3-14(4-8-16)11-22(15-5-9-17(30-2)10-6-15)27-23(28)18-12-20(25)21(26)13-19(18)24/h3-10,12-13,22H,11H2,1-2H3,(H,27,28)
InChIKeyXMBAGSAEWQCODH-UHFFFAOYSA-N
MW431.87 g/mol
LogP5.35
Rot. Bonds7

About N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide

N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide (PubChem CID 46820313) has the molecular formula C23H20ClF2NO3 and a molecular weight of 431.87 g/mol. Its IUPAC name is N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide
PubChem CID46820313
Molecular FormulaC23H20ClF2NO3
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC NameN-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide
SMILESCOc1ccc(CC(NC(=O)c2cc(F)c(F)cc2Cl)c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H20ClF2NO3/c1-29-16-7-3-14(4-8-16)11-22(15-5-9-17(30-2)10-6-15)27-23(28)18-12-20(25)21(26)13-19(18)24/h3-10,12-13,22H,11H2,1-2H3,(H,27,28)
InChIKeyXMBAGSAEWQCODH-UHFFFAOYSA-N
XLogP5.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.87
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 51518916
N-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94818625
N-[1,2-bis(4-methoxyphenyl)ethyl]-4-chloropyridine-2-carboxamide
CID 46820321
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 43481478
(3R)-3-[(2,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7291163
N-(3,4-difluorophenyl)-N'-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]oxamide
CID 97000116
3-amino-N-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]propanamide
CID 119306374
2-chloro-4,5-difluoro-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
CID 42563597
N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide
CID 56728750
(2S)-2-amino-N-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]propanamide
CID 119306372
N-[1,2-bis(4-methoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 46820318
N-[1,2-bis(4-methoxyphenyl)ethyl]-2-(2,4-difluorophenoxy)acetamide
CID 43060292

Frequently Asked Questions

What is the IUPAC name of N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide (CID 46820313) is N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide is COc1ccc(CC(NC(=O)c2cc(F)c(F)cc2Cl)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide?
The InChIKey is XMBAGSAEWQCODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2NO3/c1-29-16-7-3-14(4-8-16)11-22(15-5-9-17(30-2)10-6-15)27-23(28)18-12-20(25)21(26)13-19(18)24/h3-10,12-13,22H,11H2,1-2H3,(H,27,28).
What are the key properties of N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide?
N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide has a molecular weight of 431.87 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-bis(4-methoxyphenyl)ethyl]-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 46820313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).