2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid

C42H42F3NO13 — CID 58193590

IUPAC2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid
SMILESNc1cc(CC(=O)C2C(C(=O)O)C(C=O)C2C(=O)O)cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C42H42F3NO13/c43-42(44,45)16-5-19-56-30-13-9-27(10-14-30)41(55)59-31-11-6-25(7-12-31)8-15-34(49)57-17-3-1-2-4-18-58-40(54)28-20-26(21-29(46)23-28)22-33(48)37-35(38(50)51)32(24-47)36(37)39(52)53/h6-15,20-21,23-24,32,35-37H,1-5,16-19,22,46H2,(H,50,51)(H,52,53)/b15-8+
InChIKeyXSKOLFATVYEEGA-OVCLIPMQSA-N
MW825.79 g/mol
LogP6.14
Rot. Bonds22

About 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid

2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid (PubChem CID 58193590) has the molecular formula C42H42F3NO13 and a molecular weight of 825.79 g/mol. Its IUPAC name is 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid
PubChem CID58193590
Molecular FormulaC42H42F3NO13
Molecular Weight825.79 g/mol
Exact Mass825.26
IUPAC Name2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid
SMILESNc1cc(CC(=O)C2C(C(=O)O)C(C=O)C2C(=O)O)cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C42H42F3NO13/c43-42(44,45)16-5-19-56-30-13-9-27(10-14-30)41(55)59-31-11-6-25(7-12-31)8-15-34(49)57-17-3-1-2-4-18-58-40(54)28-20-26(21-29(46)23-28)22-33(48)37-35(38(50)51)32(24-47)36(37)39(52)53/h6-15,20-21,23-24,32,35-37H,1-5,16-19,22,46H2,(H,50,51)(H,52,53)/b15-8+
InChIKeyXSKOLFATVYEEGA-OVCLIPMQSA-N
XLogP6.14
TPSA222.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.79
LogP ≤ 56.14
H-Bond Donors ≤ 53
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid (CID 58193590) is 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid is Nc1cc(CC(=O)C2C(C(=O)O)C(C=O)C2C(=O)O)cc(C(=O)OCCCCCCOC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid?
The InChIKey is XSKOLFATVYEEGA-OVCLIPMQSA-N. The full InChI is InChI=1S/C42H42F3NO13/c43-42(44,45)16-5-19-56-30-13-9-27(10-14-30)41(55)59-31-11-6-25(7-12-31)8-15-34(49)57-17-3-1-2-4-18-58-40(54)28-20-26(21-29(46)23-28)22-33(48)37-35(38(50)51)32(24-47)36(37)39(52)53/h6-15,20-21,23-24,32,35-37H,1-5,16-19,22,46H2,(H,50,51)(H,52,53)/b15-8+.
What are the key properties of 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid?
2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid has a molecular weight of 825.79 g/mol, XLogP of 6.14, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-amino-5-[6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexoxycarbonyl]phenyl]acetyl]-4-formylcyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 58193590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).