2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid

C40H37F5N2O13 — CID 76721000

IUPAC2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESCNc1cc(NC(=O)C2C(C(=O)O)C(C=O)C2C(=O)O)cc(C(=O)OCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C40H37F5N2O13/c1-46-25-18-24(19-26(20-25)47-34(50)33-31(35(51)52)29(21-48)32(33)36(53)54)37(55)59-17-3-16-58-30(49)13-6-22-4-9-28(10-5-22)60-38(56)23-7-11-27(12-8-23)57-15-2-14-39(41,42)40(43,44)45/h4-13,18-21,29,31-33,46H,2-3,14-17H2,1H3,(H,47,50)(H,51,52)(H,53,54)
InChIKeyNDCNFZSHOAZRTL-UHFFFAOYSA-N
MW848.73 g/mol
LogP5.89
Rot. Bonds20

About 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid

2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (PubChem CID 76721000) has the molecular formula C40H37F5N2O13 and a molecular weight of 848.73 g/mol. Its IUPAC name is 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
PubChem CID76721000
Molecular FormulaC40H37F5N2O13
Molecular Weight848.73 g/mol
Exact Mass848.22
IUPAC Name2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESCNc1cc(NC(=O)C2C(C(=O)O)C(C=O)C2C(=O)O)cc(C(=O)OCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C40H37F5N2O13/c1-46-25-18-24(19-26(20-25)47-34(50)33-31(35(51)52)29(21-48)32(33)36(53)54)37(55)59-17-3-16-58-30(49)13-6-22-4-9-28(10-5-22)60-38(56)23-7-11-27(12-8-23)57-15-2-14-39(41,42)40(43,44)45/h4-13,18-21,29,31-33,46H,2-3,14-17H2,1H3,(H,47,50)(H,51,52)(H,53,54)
InChIKeyNDCNFZSHOAZRTL-UHFFFAOYSA-N
XLogP5.89
TPSA220.93 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.73
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (CID 76721000) is 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is CNc1cc(NC(=O)C2C(C(=O)O)C(C=O)C2C(=O)O)cc(C(=O)OCCCOC(=O)C=Cc2ccc(OC(=O)c3ccc(OCCCC(F)(F)C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The InChIKey is NDCNFZSHOAZRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F5N2O13/c1-46-25-18-24(19-26(20-25)47-34(50)33-31(35(51)52)29(21-48)32(33)36(53)54)37(55)59-17-3-16-58-30(49)13-6-22-4-9-28(10-5-22)60-38(56)23-7-11-27(12-8-23)57-15-2-14-39(41,42)40(43,44)45/h4-13,18-21,29,31-33,46H,2-3,14-17H2,1H3,(H,47,50)(H,51,52)(H,53,54).
What are the key properties of 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid has a molecular weight of 848.73 g/mol, XLogP of 5.89, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4-[[3-(methylamino)-5-[3-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 76721000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).