2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide

C49H48N2O6 — CID 88553717

IUPAC2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide
SMILESCCC(C)(c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2C=O)c1)N(C)C(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(OC)cc3)cc2)cc1CO
InChIInChI=1S/C49H48N2O6/c1-7-49(4,39-14-11-15-40(30-39)50-46(54)44-26-16-34(28-35(44)31-52)33-12-9-8-10-13-33)51(5)47(55)45-27-25-43(29-36(45)32-53)57-42-23-19-38(20-24-42)48(2,3)37-17-21-41(56-6)22-18-37/h8-31,53H,7,32H2,1-6H3,(H,50,54)
InChIKeyZLGXWXCWGAWBEE-UHFFFAOYSA-N
MW760.93 g/mol
LogP10.43
Rot. Bonds14

About 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide

2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide (PubChem CID 88553717) has the molecular formula C49H48N2O6 and a molecular weight of 760.93 g/mol. Its IUPAC name is 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound Name2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide
PubChem CID88553717
Molecular FormulaC49H48N2O6
Molecular Weight760.93 g/mol
Exact Mass760.35
IUPAC Name2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide
SMILESCCC(C)(c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2C=O)c1)N(C)C(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(OC)cc3)cc2)cc1CO
InChIInChI=1S/C49H48N2O6/c1-7-49(4,39-14-11-15-40(30-39)50-46(54)44-26-16-34(28-35(44)31-52)33-12-9-8-10-13-33)51(5)47(55)45-27-25-43(29-36(45)32-53)57-42-23-19-38(20-24-42)48(2,3)37-17-21-41(56-6)22-18-37/h8-31,53H,7,32H2,1-6H3,(H,50,54)
InChIKeyZLGXWXCWGAWBEE-UHFFFAOYSA-N
XLogP10.43
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.93
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide with MolForge

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Related Compounds

N-[3-[3-[[5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)hexan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzoyl]amino]phenyl]pentan-3-yl]-2-formyl-4-methylbenzamide
CID 88946566
4-phenyl-N-[4-[4-[2-[4-[4-[(4-phenylbenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide
CID 19577181
N-(2,6-dimethylphenyl)-5-[4-[2-[4-[4-[2-[4-(3,4-dimethylphenyl)-2-methylphenyl]butan-2-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formylbenzamide
CID 88854025
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid
CID 169193143
2-formyl-N-methyl-4-phenoxybenzamide
CID 141490804
4-methoxy-N,2-diphenylbenzamide
CID 156739257
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993
N-(3-acetylphenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651157
3-methoxy-N-(3-phenylphenyl)benzamide
CID 798645
3-[(4-methoxybenzoyl)amino]-N-methyl-N-phenylbenzamide
CID 17227750
[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [3-(N-[4-[4-(N-(3-methoxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] carbonate
CID 59684041

Frequently Asked Questions

What is the IUPAC name of 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide?
The IUPAC name of 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide (CID 88553717) is 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide?
The canonical SMILES for 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide is CCC(C)(c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2C=O)c1)N(C)C(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(OC)cc3)cc2)cc1CO.
What is the InChIKey of 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide?
The InChIKey is ZLGXWXCWGAWBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N2O6/c1-7-49(4,39-14-11-15-40(30-39)50-46(54)44-26-16-34(28-35(44)31-52)33-12-9-8-10-13-33)51(5)47(55)45-27-25-43(29-36(45)32-53)57-42-23-19-38(20-24-42)48(2,3)37-17-21-41(56-6)22-18-37/h8-31,53H,7,32H2,1-6H3,(H,50,54).
What are the key properties of 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide?
2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide has a molecular weight of 760.93 g/mol, XLogP of 10.43, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N-[3-[2-[[2-(hydroxymethyl)-4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzoyl]-methylamino]butan-2-yl]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 88553717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).