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

C58H56N2O6 — CID 88854025

IUPACN-(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
SMILESCCC(C)(NC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C(=O)Nc5c(C)cccc5C)c4)cc3)cc2)cc1C=O)c1ccc(-c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C58H56N2O6/c1-10-58(9,53-29-17-42(31-40(53)6)41-15-14-36(2)39(5)30-41)60-56(64)51-28-27-49(32-44(51)35-62)65-47-23-18-45(19-24-47)57(7,8)46-20-25-48(26-21-46)66-50-22-16-43(34-61)52(33-50)55(63)59-54-37(3)12-11-13-38(54)4/h11-35H,10H2,1-9H3,(H,59,63)(H,60,64)
InChIKeyHYIVSCGXXYSEOF-UHFFFAOYSA-N
MW877.09 g/mol
LogP13.74
Rot. Bonds15

About 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

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 (PubChem CID 88854025) has the molecular formula C58H56N2O6 and a molecular weight of 877.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID88854025
Molecular FormulaC58H56N2O6
Molecular Weight877.09 g/mol
Exact Mass876.41
IUPAC NameN-(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
SMILESCCC(C)(NC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C(=O)Nc5c(C)cccc5C)c4)cc3)cc2)cc1C=O)c1ccc(-c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C58H56N2O6/c1-10-58(9,53-29-17-42(31-40(53)6)41-15-14-36(2)39(5)30-41)60-56(64)51-28-27-49(32-44(51)35-62)65-47-23-18-45(19-24-47)57(7,8)46-20-25-48(26-21-46)66-50-22-16-43(34-61)52(33-50)55(63)59-54-37(3)12-11-13-38(54)4/h11-35H,10H2,1-9H3,(H,59,63)(H,60,64)
InChIKeyHYIVSCGXXYSEOF-UHFFFAOYSA-N
XLogP13.74
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.09
LogP ≤ 513.74
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

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
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
methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate
CID 163401735
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
5-(4-ethylphenoxy)-2-formyl-N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]benzamide
CID 88896135
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
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-methyl-4-phenoxybenzamide
CID 141490804
2-formyl-N-(6-hydroxynaphthalen-1-yl)-5-[4-[2-[4-[2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-N-methylbenzamide
CID 166990766
[4-[2-[4-(3,4-dimethylphenoxy)phenyl]propan-2-yl]phenyl] 3,4-dimethylbenzoate
CID 143099401
4-[2-(3,4-dimethylphenyl)butan-2-yl]-1,2-dimethylbenzene;1-methyl-4-(4-methylphenoxy)benzene
CID 159088211
3,5-dimethylbenzoic acid;bis(4-(3,4-dimethylphenyl)-1,2-dimethylbenzene);4-[(3,4-dimethylphenyl)methyl]-1,2-dimethylbenzene;5-[(3-formyloxy-4-methylphenyl)methyl]-2-methylbenzoic acid;1,2,3,4,5,6-hexamethylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,2,3,4,5-pentamethylbenzene;1,2,4,5-tetramethylbenzene;1,2,4-trimethylbenzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenoxy)benzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenyl)benzene;1,2,3-trimethyl-5-[(3,4,5-trimethylphenyl)methyl]benzene;1,4-xylene
CID 158411436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(NC(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C=O)c(C(=O)Nc5c(C)cccc5C)c4)cc3)cc2)cc1C=O)c1ccc(-c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 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?
The InChIKey is HYIVSCGXXYSEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N2O6/c1-10-58(9,53-29-17-42(31-40(53)6)41-15-14-36(2)39(5)30-41)60-56(64)51-28-27-49(32-44(51)35-62)65-47-23-18-45(19-24-47)57(7,8)46-20-25-48(26-21-46)66-50-22-16-43(34-61)52(33-50)55(63)59-54-37(3)12-11-13-38(54)4/h11-35H,10H2,1-9H3,(H,59,63)(H,60,64).
What are the key properties of 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?
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 has a molecular weight of 877.09 g/mol, XLogP of 13.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88854025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).