5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide

C45H46N2O6 — CID 88854026

IUPAC5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide
SMILESCCC(CC)(NC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C(=O)NC)c4)cc3)cc2)cc1C=O)c1c(C)cccc1C
InChIInChI=1S/C45H46N2O6/c1-8-45(9-2,41-29(3)11-10-12-30(41)4)47-43(51)39-24-23-37(25-32(39)28-49)52-35-19-14-33(15-20-35)44(5,6)34-16-21-36(22-17-34)53-38-18-13-31(27-48)40(26-38)42(50)46-7/h10-28H,8-9H2,1-7H3,(H,46,50)(H,47,51)
InChIKeyAWNUPGDFXPYUGE-UHFFFAOYSA-N
MW710.87 g/mol
LogP9.64
Rot. Bonds14

About 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide

5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide (PubChem CID 88854026) has the molecular formula C45H46N2O6 and a molecular weight of 710.87 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide.

Molecular Properties

Compound Name5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide
PubChem CID88854026
Molecular FormulaC45H46N2O6
Molecular Weight710.87 g/mol
Exact Mass710.34
IUPAC Name5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide
SMILESCCC(CC)(NC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C(=O)NC)c4)cc3)cc2)cc1C=O)c1c(C)cccc1C
InChIInChI=1S/C45H46N2O6/c1-8-45(9-2,41-29(3)11-10-12-30(41)4)47-43(51)39-24-23-37(25-32(39)28-49)52-35-19-14-33(15-20-35)44(5,6)34-16-21-36(22-17-34)53-38-18-13-31(27-48)40(26-38)42(50)46-7/h10-28H,8-9H2,1-7H3,(H,46,50)(H,47,51)
InChIKeyAWNUPGDFXPYUGE-UHFFFAOYSA-N
XLogP9.64
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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
2-formyl-N-methyl-4-phenoxybenzamide
CID 141490804
2-formyl-N-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]benzamide;2-formyl-N-methyl-5-[4-[2-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]benzamide;methane
CID 158062740
methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate
CID 163401735
5-(4-ethylphenoxy)-2-formyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]benzamide
CID 88896135
N,2-dimethyl-5-phenoxybenzamide
CID 135275179
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
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
2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde
CID 173118592
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
methyl 4-(4-tert-butylphenoxy)-2-methylbenzoate
CID 135375152

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide?
The IUPAC name of 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide (CID 88854026) is 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide.
What is the SMILES notation for 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide?
The canonical SMILES for 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide is CCC(CC)(NC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C(=O)NC)c4)cc3)cc2)cc1C=O)c1c(C)cccc1C.
What is the InChIKey of 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide?
The InChIKey is AWNUPGDFXPYUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O6/c1-8-45(9-2,41-29(3)11-10-12-30(41)4)47-43(51)39-24-23-37(25-32(39)28-49)52-35-19-14-33(15-20-35)44(5,6)34-16-21-36(22-17-34)53-38-18-13-31(27-48)40(26-38)42(50)46-7/h10-28H,8-9H2,1-7H3,(H,46,50)(H,47,51).
What are the key properties of 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide?
5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide has a molecular weight of 710.87 g/mol, XLogP of 9.64, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[4-[3-(2,6-dimethylphenyl)pentan-3-ylcarbamoyl]-3-formylphenoxy]phenyl]propan-2-yl]phenoxy]-2-formyl-N-methylbenzamide is sourced from PubChem (CID 88854026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).