(4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate

C74H42N2O8 — CID 23533103

IUPAC(4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C2C(C(=O)Nc3ccc(C(=O)Oc4ccc(-c5ccccc5)cc4)cc3)C(c3ccc(O)cc3)C2C(=O)Nc2ccc(C(=O)Oc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C74H42N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-52-82-64-46-38-58(39-47-64)68-69(71(78)75-61-40-28-59(29-41-61)73(80)83-65-48-34-55(35-49-65)53-24-19-17-20-25-53)67(57-32-44-63(77)45-33-57)70(68)72(79)76-62-42-30-60(31-43-62)74(81)84-66-50-36-56(37-51-66)54-26-21-18-22-27-54/h1,17-22,24-51,67-70,77H,(H,75,78)(H,76,79)
InChIKeyUNSFRPYYDIVOLP-UHFFFAOYSA-N
MW1087.16 g/mol
LogP11.55
Rot. Bonds13

About (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate

(4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate (PubChem CID 23533103) has the molecular formula C74H42N2O8 and a molecular weight of 1087.16 g/mol. Its IUPAC name is (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate
PubChem CID23533103
Molecular FormulaC74H42N2O8
Molecular Weight1087.16 g/mol
Exact Mass1086.29
IUPAC Name(4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C2C(C(=O)Nc3ccc(C(=O)Oc4ccc(-c5ccccc5)cc4)cc3)C(c3ccc(O)cc3)C2C(=O)Nc2ccc(C(=O)Oc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C74H42N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-52-82-64-46-38-58(39-47-64)68-69(71(78)75-61-40-28-59(29-41-61)73(80)83-65-48-34-55(35-49-65)53-24-19-17-20-25-53)67(57-32-44-63(77)45-33-57)70(68)72(79)76-62-42-30-60(31-43-62)74(81)84-66-50-36-56(37-51-66)54-26-21-18-22-27-54/h1,17-22,24-51,67-70,77H,(H,75,78)(H,76,79)
InChIKeyUNSFRPYYDIVOLP-UHFFFAOYSA-N
XLogP11.55
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.16
LogP ≤ 511.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[4-(4-hexa-1,3,5-triynoxyphenyl)phenyl]benzoate
CID 59046859
[4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate
CID 23533096
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
(4-hydroxyphenyl) 4-carboxyoxybenzoate
CID 126668327
[3-(phenoxycarbonylamino)phenyl] 4-(4-hydroxyphenyl)benzoate
CID 54522633
(4-phenylphenyl) 4-(cyclohexanecarbonyloxy)benzoate
CID 20724345
(4-benzamidophenyl) benzoate
CID 569583
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
4-[[4-[4-(4-hydroxyphenyl)phenoxy]carbonylphenyl]-diphenylsilyl]benzoic acid
CID 101414949

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate?
The IUPAC name of (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate (CID 23533103) is (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate.
What is the SMILES notation for (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate?
The canonical SMILES for (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate is C#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(C2C(C(=O)Nc3ccc(C(=O)Oc4ccc(-c5ccccc5)cc4)cc3)C(c3ccc(O)cc3)C2C(=O)Nc2ccc(C(=O)Oc3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate?
The InChIKey is UNSFRPYYDIVOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-52-82-64-46-38-58(39-47-64)68-69(71(78)75-61-40-28-59(29-41-61)73(80)83-65-48-34-55(35-49-65)53-24-19-17-20-25-53)67(57-32-44-63(77)45-33-57)70(68)72(79)76-62-42-30-60(31-43-62)74(81)84-66-50-36-56(37-51-66)54-26-21-18-22-27-54/h1,17-22,24-51,67-70,77H,(H,75,78)(H,76,79).
What are the key properties of (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate?
(4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate has a molecular weight of 1087.16 g/mol, XLogP of 11.55, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-[[2-(4-hydroxyphenyl)-4-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyphenyl)-3-[[4-(4-phenylphenoxy)carbonylphenyl]carbamoyl]cyclobutanecarbonyl]amino]benzoate is sourced from PubChem (CID 23533103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).