methyl (2E,4Z)-4-[(E)-1-[2-(4-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate

C38H54N2O2 — CID 130361690

IUPACmethyl (2E,4Z)-4-[(E)-1-[2-(4-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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)CN(C)C/C(=C/C)N(CCc1ccc(C)cc1)C(=C/C)/C(=C\CC)/C=C(\C=C/C)C(=O)OC
InChIInChI=1S/C38H54N2O2/c1-10-16-17-21-33(18-11-2)29-39(8)30-36(14-5)40(27-26-32-24-22-31(7)23-25-32)37(15-6)34(19-12-3)28-35(20-13-4)38(41)42-9/h10,13-25,28H,11-12,26-27,29-30H2,1-9H3/b16-10-,20-13-,21-17-,33-18-,34-19-,35-28+,36-14-,37-15+
InChIKeyWAGQDFBMHNYLDO-FHHMOABVSA-N
MW570.86 g/mol
LogP9.06
Rot. Bonds17

About methyl (2E,4Z)-4-[(E)-1-[2-(4-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate (PubChem CID 130361690) has the molecular formula C38H54N2O2 and a molecular weight of 570.86 g/mol. Its IUPAC name is methyl (2E,4Z)-4-[(E)-1-[2-(4-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
PubChem CID130361690
Molecular FormulaC38H54N2O2
Molecular Weight570.86 g/mol
Exact Mass570.42
IUPAC Namemethyl (2E,4Z)-4-[(E)-1-[2-(4-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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)CN(C)C/C(=C/C)N(CCc1ccc(C)cc1)C(=C/C)/C(=C\CC)/C=C(\C=C/C)C(=O)OC
InChIInChI=1S/C38H54N2O2/c1-10-16-17-21-33(18-11-2)29-39(8)30-36(14-5)40(27-26-32-24-22-31(7)23-25-32)37(15-6)34(19-12-3)28-35(20-13-4)38(41)42-9/h10,13-25,28H,11-12,26-27,29-30H2,1-9H3/b16-10-,20-13-,21-17-,33-18-,34-19-,35-28+,36-14-,37-15+
InChIKeyWAGQDFBMHNYLDO-FHHMOABVSA-N
XLogP9.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 59.06
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-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate (CID 130361690) is methyl (2E,4Z)-4-[(E)-1-[2-(4-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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)CN(C)C/C(=C/C)N(CCc1ccc(C)cc1)C(=C/C)/C(=C\CC)/C=C(\C=C/C)C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-4-[(E)-1-[2-(4-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate?
The InChIKey is WAGQDFBMHNYLDO-FHHMOABVSA-N. The full InChI is InChI=1S/C38H54N2O2/c1-10-16-17-21-33(18-11-2)29-39(8)30-36(14-5)40(27-26-32-24-22-31(7)23-25-32)37(15-6)34(19-12-3)28-35(20-13-4)38(41)42-9/h10,13-25,28H,11-12,26-27,29-30H2,1-9H3/b16-10-,20-13-,21-17-,33-18-,34-19-,35-28+,36-14-,37-15+.
What are the key properties of methyl (2E,4Z)-4-[(E)-1-[2-(4-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]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-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate has a molecular weight of 570.86 g/mol, XLogP of 9.06, 17 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-methylphenyl)ethyl-[(Z)-1-[methyl-[(2Z,3Z,5Z)-2-propylidenehepta-3,5-dienyl]amino]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate is sourced from PubChem (CID 130361690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).