2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid

C65H58F6N2O16 — CID 58193584

IUPAC2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
SMILESNc1ccc(CC(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)Cc2ccc(NC(=O)C3C(C(=O)O)C(C=O)C3C(=O)O)cc2)cc1
InChIInChI=1S/C65H58F6N2O16/c66-64(67,68)31-1-33-84-48-25-13-44(14-26-48)61(82)88-50-21-7-40(8-22-50)11-29-53(75)86-38-63(35-42-3-17-46(72)18-4-42,36-43-5-19-47(20-6-43)73-58(77)57-55(59(78)79)52(37-74)56(57)60(80)81)39-87-54(76)30-12-41-9-23-51(24-10-41)89-62(83)45-15-27-49(28-16-45)85-34-2-32-65(69,70)71/h3-30,37,52,55-57H,1-2,31-36,38-39,72H2,(H,73,77)(H,78,79)(H,80,81)/b29-11+,30-12+
InChIKeyUGTUYJZJYQAJGJ-UYKANAEJSA-N
MW1237.16 g/mol
LogP11.22
Rot. Bonds29

About 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid

2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid (PubChem CID 58193584) has the molecular formula C65H58F6N2O16 and a molecular weight of 1237.16 g/mol. Its IUPAC name is 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
PubChem CID58193584
Molecular FormulaC65H58F6N2O16
Molecular Weight1237.16 g/mol
Exact Mass1236.37
IUPAC Name2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
SMILESNc1ccc(CC(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)Cc2ccc(NC(=O)C3C(C(=O)O)C(C=O)C3C(=O)O)cc2)cc1
InChIInChI=1S/C65H58F6N2O16/c66-64(67,68)31-1-33-84-48-25-13-44(14-26-48)61(82)88-50-21-7-40(8-22-50)11-29-53(75)86-38-63(35-42-3-17-46(72)18-4-42,36-43-5-19-47(20-6-43)73-58(77)57-55(59(78)79)52(37-74)56(57)60(80)81)39-87-54(76)30-12-41-9-23-51(24-10-41)89-62(83)45-15-27-49(28-16-45)85-34-2-32-65(69,70)71/h3-30,37,52,55-57H,1-2,31-36,38-39,72H2,(H,73,77)(H,78,79)(H,80,81)/b29-11+,30-12+
InChIKeyUGTUYJZJYQAJGJ-UYKANAEJSA-N
XLogP11.22
TPSA270.45 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.16
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid with MolForge

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Related Compounds

1,3-Bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 56946492
Dimethyl 4-[[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]carbamoyl]-6-(methylcarbamoyl)benzene-1,3-dicarboxylate
CID 54060288
2-[[4-[4-[2-[4-[4-[(2-Carboxy-5-ethenylbenzoyl)amino]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]carbamoyl]-4-ethenylbenzoic acid
CID 57582663
2-[[4-[4-[2-[4-[4-[(2-Carboxy-5-ethenylbenzoyl)amino]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]carbamoyl]-5-ethenylbenzoic acid
CID 57582750
2-[[4-[4-[2-[4-[4-[(2-Carboxy-4-ethenylbenzoyl)amino]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]carbamoyl]-5-ethenylbenzoic acid
CID 57582765
5-[[3-amino-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 58193570
[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 58193572
2-acetyl-4-[[3-(methylamino)-5-[6-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 58193592
2-[[3-amino-5-[6-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid
CID 58193602
5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 58193603
2-formyl-4-[[3-(methylamino)-5-[3-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 58193609
[4-[(E)-3-[2,2-bis[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxypropoxy]-3-oxoprop-1-enyl]phenyl] 4-(3,3,3-trifluoropropoxy)benzoate
CID 58307878

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid (CID 58193584) is 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid is Nc1ccc(CC(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)Cc2ccc(NC(=O)C3C(C(=O)O)C(C=O)C3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid?
The InChIKey is UGTUYJZJYQAJGJ-UYKANAEJSA-N. The full InChI is InChI=1S/C65H58F6N2O16/c66-64(67,68)31-1-33-84-48-25-13-44(14-26-48)61(82)88-50-21-7-40(8-22-50)11-29-53(75)86-38-63(35-42-3-17-46(72)18-4-42,36-43-5-19-47(20-6-43)73-58(77)57-55(59(78)79)52(37-74)56(57)60(80)81)39-87-54(76)30-12-41-9-23-51(24-10-41)89-62(83)45-15-27-49(28-16-45)85-34-2-32-65(69,70)71/h3-30,37,52,55-57H,1-2,31-36,38-39,72H2,(H,73,77)(H,78,79)(H,80,81)/b29-11+,30-12+.
What are the key properties of 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid?
2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 1237.16 g/mol, XLogP of 11.22, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-aminophenyl)methyl]-3-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxy-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]propyl]phenyl]carbamoyl]-4-formylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 58193584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).