methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate

C35H53FN2O2 — CID 145355655

IUPACmethyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
SMILESC/C=C\C(=C/C(=C/CC)/C(=C\C)N(CCc1ccc(F)cc1)/C(=C\C)CN(CCC)CCC(C)CC)C(=O)OC
InChIInChI=1S/C35H53FN2O2/c1-9-15-30(26-31(16-10-2)35(39)40-8)34(14-6)38(25-22-29-17-19-32(36)20-18-29)33(13-5)27-37(23-11-3)24-21-28(7)12-4/h10,13-20,26,28H,9,11-12,21-25,27H2,1-8H3/b16-10-,30-15-,31-26+,33-13-,34-14+
InChIKeyHKJNRNVLZMOKHU-SAQDNDRXSA-N
MW552.82 g/mol
LogP8.64
Rot. Bonds18

About methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate

methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate (PubChem CID 145355655) has the molecular formula C35H53FN2O2 and a molecular weight of 552.82 g/mol. Its IUPAC name is methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
PubChem CID145355655
Molecular FormulaC35H53FN2O2
Molecular Weight552.82 g/mol
Exact Mass552.41
IUPAC Namemethyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
SMILESC/C=C\C(=C/C(=C/CC)/C(=C\C)N(CCc1ccc(F)cc1)/C(=C\C)CN(CCC)CCC(C)CC)C(=O)OC
InChIInChI=1S/C35H53FN2O2/c1-9-15-30(26-31(16-10-2)35(39)40-8)34(14-6)38(25-22-29-17-19-32(36)20-18-29)33(13-5)27-37(23-11-3)24-21-28(7)12-4/h10,13-20,26,28H,9,11-12,21-25,27H2,1-8H3/b16-10-,30-15-,31-26+,33-13-,34-14+
InChIKeyHKJNRNVLZMOKHU-SAQDNDRXSA-N
XLogP8.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.82
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?
The IUPAC name of methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate (CID 145355655) is methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate is C/C=C\C(=C/C(=C/CC)/C(=C\C)N(CCc1ccc(F)cc1)/C(=C\C)CN(CCC)CCC(C)CC)C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?
The InChIKey is HKJNRNVLZMOKHU-SAQDNDRXSA-N. The full InChI is InChI=1S/C35H53FN2O2/c1-9-15-30(26-31(16-10-2)35(39)40-8)34(14-6)38(25-22-29-17-19-32(36)20-18-29)33(13-5)27-37(23-11-3)24-21-28(7)12-4/h10,13-20,26,28H,9,11-12,21-25,27H2,1-8H3/b16-10-,30-15-,31-26+,33-13-,34-14+.
What are the key properties of methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?
methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate has a molecular weight of 552.82 g/mol, XLogP of 8.64, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[3-methylpentyl(propyl)amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate is sourced from PubChem (CID 145355655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).