1-ethyl-4-(trifluoromethyl)benzene;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

C44H62F4N2O2 — CID 145355654

IUPAC1-ethyl-4-(trifluoromethyl)benzene;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
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.CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H53FN2O2.C9H9F3/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;1-2-7-3-5-8(6-4-7)9(10,11)12/h10,13-20,26,28H,9,11-12,21-25,27H2,1-8H3;3-6H,2H2,1H3/b16-10-,30-15-,31-26+,33-13-,34-14+;
InChIKeyYNFIZZUEUQNGNS-TXZKNSOTSA-N
MW726.98 g/mol
LogP11.91
Rot. Bonds19

About 1-ethyl-4-(trifluoromethyl)benzene;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

1-ethyl-4-(trifluoromethyl)benzene;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 145355654) has the molecular formula C44H62F4N2O2 and a molecular weight of 726.98 g/mol. Its IUPAC name is 1-ethyl-4-(trifluoromethyl)benzene;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 Name1-ethyl-4-(trifluoromethyl)benzene;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 CID145355654
Molecular FormulaC44H62F4N2O2
Molecular Weight726.98 g/mol
Exact Mass726.47
IUPAC Name1-ethyl-4-(trifluoromethyl)benzene;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
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.CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C35H53FN2O2.C9H9F3/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;1-2-7-3-5-8(6-4-7)9(10,11)12/h10,13-20,26,28H,9,11-12,21-25,27H2,1-8H3;3-6H,2H2,1H3/b16-10-,30-15-,31-26+,33-13-,34-14+;
InChIKeyYNFIZZUEUQNGNS-TXZKNSOTSA-N
XLogP11.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.98
LogP ≤ 511.91
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 1-ethyl-4-(trifluoromethyl)benzene;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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Related Compounds

methyl (2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
CID 130361701
(2E,4Z)-4-[1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid
CID 130361707
(2E,4Z)-4-[1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]ethenyl]-2-[(Z)-prop-1-enyl]octa-2,4-dienoic acid
CID 145355645
methyl (2E,4Z)-4-[1-[[(1Z,3Z)-1-ethoxypenta-1,3-dien-3-yl]-[2-(4-fluorophenyl)ethyl]amino]ethenyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
CID 145355656
methyl (2E,4Z)-4-[(E)-1-[2-(4-fluorophenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
CID 145355757
methyl (2E,4Z)-4-[(E)-1-[2-(4-methylphenyl)ethyl-[(Z)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]but-2-en-2-yl]amino]prop-1-enyl]-2-[(Z)-prop-1-enyl]hepta-2,4-dienoate
CID 173708557
methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate
CID 143118558
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
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
ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate
CID 143118557

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(trifluoromethyl)benzene;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 1-ethyl-4-(trifluoromethyl)benzene;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 145355654) is 1-ethyl-4-(trifluoromethyl)benzene;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 1-ethyl-4-(trifluoromethyl)benzene;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 1-ethyl-4-(trifluoromethyl)benzene;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.CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-4-(trifluoromethyl)benzene;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 YNFIZZUEUQNGNS-TXZKNSOTSA-N. The full InChI is InChI=1S/C35H53FN2O2.C9H9F3/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;1-2-7-3-5-8(6-4-7)9(10,11)12/h10,13-20,26,28H,9,11-12,21-25,27H2,1-8H3;3-6H,2H2,1H3/b16-10-,30-15-,31-26+,33-13-,34-14+;.
What are the key properties of 1-ethyl-4-(trifluoromethyl)benzene;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?
1-ethyl-4-(trifluoromethyl)benzene;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 726.98 g/mol, XLogP of 11.91, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(trifluoromethyl)benzene;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 145355654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).