N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide

C46H44N2O4 — CID 23010621

IUPACN-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide
SMILESCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(-c2ccc(NC(=O)C(CC)Oc3ccc(-c4ccccc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C46H44N2O4/c1-5-43(51-39-23-17-35(18-24-39)33-13-9-7-10-14-33)45(49)47-41-27-21-37(29-31(41)3)38-22-28-42(32(4)30-38)48-46(50)44(6-2)52-40-25-19-36(20-26-40)34-15-11-8-12-16-34/h7-30,43-44H,5-6H2,1-4H3,(H,47,49)(H,48,50)
InChIKeyMZZYJIPLCLOHES-UHFFFAOYSA-N
MW688.87 g/mol
LogP10.90
Rot. Bonds13

About N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide

N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide (PubChem CID 23010621) has the molecular formula C46H44N2O4 and a molecular weight of 688.87 g/mol. Its IUPAC name is N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide.

Molecular Properties

Compound NameN-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide
PubChem CID23010621
Molecular FormulaC46H44N2O4
Molecular Weight688.87 g/mol
Exact Mass688.33
IUPAC NameN-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide
SMILESCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(-c2ccc(NC(=O)C(CC)Oc3ccc(-c4ccccc4)cc3)c(C)c2)cc1C
InChIInChI=1S/C46H44N2O4/c1-5-43(51-39-23-17-35(18-24-39)33-13-9-7-10-14-33)45(49)47-41-27-21-37(29-31(41)3)38-22-28-42(32(4)30-38)48-46(50)44(6-2)52-40-25-19-36(20-26-40)34-15-11-8-12-16-34/h7-30,43-44H,5-6H2,1-4H3,(H,47,49)(H,48,50)
InChIKeyMZZYJIPLCLOHES-UHFFFAOYSA-N
XLogP10.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-chloro-2-methylphenyl)-2-phenoxybutanamide
CID 894853
3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
CID 17342639
2-(4-phenylphenoxy)-N-(2,4,6-trimethylphenyl)butanamide
CID 17073316
N-(2,4-dimethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 53284433
2-(2-butan-2-ylphenoxy)-N-[4-[4-[2-(2-butan-2-ylphenoxy)butanoylamino]-3-methylphenyl]-2-methylphenyl]butanamide
CID 23013474
N-(3-chloro-4-methylphenyl)-2-(4-phenylphenoxy)butanamide
CID 17073364
(2R)-N-[4-methyl-2-[[(2R)-2-phenoxybutanoyl]amino]phenyl]-2-phenoxybutanamide
CID 1293024
(2S)-N-[2-methyl-4-[3-methyl-4-[[(2S)-2-phenoxypropanoyl]amino]phenyl]phenyl]-2-phenoxypropanamide
CID 2253744
(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
CID 871725
N-(4-iodo-2-methylphenyl)-2-(4-methoxyphenoxy)butanamide
CID 17034271
2-(4-fluorophenoxy)-N-(4-iodo-2-methylphenyl)butanamide
CID 43877200
(2R)-N-(2,3-dimethylphenyl)-2-phenoxybutanamide
CID 871108

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide?
The IUPAC name of N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide (CID 23010621) is N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide.
What is the SMILES notation for N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide?
The canonical SMILES for N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide is CCC(Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc(-c2ccc(NC(=O)C(CC)Oc3ccc(-c4ccccc4)cc3)c(C)c2)cc1C.
What is the InChIKey of N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide?
The InChIKey is MZZYJIPLCLOHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O4/c1-5-43(51-39-23-17-35(18-24-39)33-13-9-7-10-14-33)45(49)47-41-27-21-37(29-31(41)3)38-22-28-42(32(4)30-38)48-46(50)44(6-2)52-40-25-19-36(20-26-40)34-15-11-8-12-16-34/h7-30,43-44H,5-6H2,1-4H3,(H,47,49)(H,48,50).
What are the key properties of N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide?
N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide has a molecular weight of 688.87 g/mol, XLogP of 10.90, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[3-methyl-4-[2-(4-phenylphenoxy)butanoylamino]phenyl]phenyl]-2-(4-phenylphenoxy)butanamide is sourced from PubChem (CID 23010621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).