3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide

C53H41N5O7 — CID 158091007

IUPAC3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide
SMILESNc1ccc(Oc2ccc(NC(=O)c3cccc(C(=O)Cc4ccc(Oc5ccc(NC(=O)c6cccc(C(=O)Nc7ccc(Oc8ccc(N)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C53H41N5O7/c54-39-9-21-45(22-10-39)64-48-27-15-41(16-28-48)56-51(60)36-4-1-3-35(32-36)50(59)31-34-7-19-44(20-8-34)63-47-25-13-42(14-26-47)57-52(61)37-5-2-6-38(33-37)53(62)58-43-17-29-49(30-18-43)65-46-23-11-40(55)12-24-46/h1-30,32-33H,31,54-55H2,(H,56,60)(H,57,61)(H,58,62)
InChIKeyFOCDLILYJLBTAC-UHFFFAOYSA-N
MW859.94 g/mol
LogP11.41
Rot. Bonds15

About 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide

3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide (PubChem CID 158091007) has the molecular formula C53H41N5O7 and a molecular weight of 859.94 g/mol. Its IUPAC name is 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide
PubChem CID158091007
Molecular FormulaC53H41N5O7
Molecular Weight859.94 g/mol
Exact Mass859.30
IUPAC Name3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide
SMILESNc1ccc(Oc2ccc(NC(=O)c3cccc(C(=O)Cc4ccc(Oc5ccc(NC(=O)c6cccc(C(=O)Nc7ccc(Oc8ccc(N)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C53H41N5O7/c54-39-9-21-45(22-10-39)64-48-27-15-41(16-28-48)56-51(60)36-4-1-3-35(32-36)50(59)31-34-7-19-44(20-8-34)63-47-25-13-42(14-26-47)57-52(61)37-5-2-6-38(33-37)53(62)58-43-17-29-49(30-18-43)65-46-23-11-40(55)12-24-46/h1-30,32-33H,31,54-55H2,(H,56,60)(H,57,61)(H,58,62)
InChIKeyFOCDLILYJLBTAC-UHFFFAOYSA-N
XLogP11.41
TPSA184.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.94
LogP ≤ 511.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

N-phenyl-3-(2-phenylacetyl)benzamide
CID 162068879
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
CID 101423023
3-N-(4-aminophenyl)-1-N-(4-methylphenyl)benzene-1,3-dicarboxamide
CID 158719298
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
4-(3-aminophenoxy)-N-[4-(3-aminophenoxy)phenyl]benzamide
CID 141323890
N-(4-phenoxyphenyl)-3-phenylbenzamide
CID 117089120
4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909
N-(4-aminophenyl)-3-[(dimethylamino)methyl]benzamide
CID 84613744
3-N-(4-phenoxyphenyl)-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109051017
3-fluoro-N-[4-[3-[4-[(3-fluorobenzoyl)amino]phenoxy]phenoxy]phenyl]benzamide
CID 3108222
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide (CID 158091007) is 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide is Nc1ccc(Oc2ccc(NC(=O)c3cccc(C(=O)Cc4ccc(Oc5ccc(NC(=O)c6cccc(C(=O)Nc7ccc(Oc8ccc(N)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is FOCDLILYJLBTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N5O7/c54-39-9-21-45(22-10-39)64-48-27-15-41(16-28-48)56-51(60)36-4-1-3-35(32-36)50(59)31-34-7-19-44(20-8-34)63-47-25-13-42(14-26-47)57-52(61)37-5-2-6-38(33-37)53(62)58-43-17-29-49(30-18-43)65-46-23-11-40(55)12-24-46/h1-30,32-33H,31,54-55H2,(H,56,60)(H,57,61)(H,58,62).
What are the key properties of 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide?
3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 859.94 g/mol, XLogP of 11.41, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 158091007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).