ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen

C27H36F3N3O3 — CID 155718570

IUPACethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen
SMILESCC.[H]/N=C(/C=C(\C=C\C)C(=O)NC(CC(=O)OC)/C(C=C)=N/C(=C/C)c1cccc(F)c1)C(C)(F)F.[H][H]
InChIInChI=1S/C25H28F3N3O3.C2H6.H2/c1-6-10-17(14-22(29)25(4,27)28)24(33)31-21(15-23(32)34-5)20(8-3)30-19(7-2)16-11-9-12-18(26)13-16;1-2;/h6-14,21,29H,3,15H2,1-2,4-5H3,(H,31,33);1-2H3;1H/b10-6+,17-14+,19-7+,29-22-,30-20+;;
InChIKeyVDGBHTVJRLJWKX-NPTHLUICSA-N
MW507.60 g/mol
LogP6.31
Rot. Bonds11

About ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen

ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen (PubChem CID 155718570) has the molecular formula C27H36F3N3O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen.

Molecular Properties

Compound Nameethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen
PubChem CID155718570
Molecular FormulaC27H36F3N3O3
Molecular Weight507.60 g/mol
Exact Mass507.27
IUPAC Nameethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen
SMILESCC.[H]/N=C(/C=C(\C=C\C)C(=O)NC(CC(=O)OC)/C(C=C)=N/C(=C/C)c1cccc(F)c1)C(C)(F)F.[H][H]
InChIInChI=1S/C25H28F3N3O3.C2H6.H2/c1-6-10-17(14-22(29)25(4,27)28)24(33)31-21(15-23(32)34-5)20(8-3)30-19(7-2)16-11-9-12-18(26)13-16;1-2;/h6-14,21,29H,3,15H2,1-2,4-5H3,(H,31,33);1-2H3;1H/b10-6+,17-14+,19-7+,29-22-,30-20+;;
InChIKeyVDGBHTVJRLJWKX-NPTHLUICSA-N
XLogP6.31
TPSA91.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen?
The IUPAC name of ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen (CID 155718570) is ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen.
What is the SMILES notation for ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen?
The canonical SMILES for ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen is CC.[H]/N=C(/C=C(\C=C\C)C(=O)NC(CC(=O)OC)/C(C=C)=N/C(=C/C)c1cccc(F)c1)C(C)(F)F.[H][H].
What is the InChIKey of ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen?
The InChIKey is VDGBHTVJRLJWKX-NPTHLUICSA-N. The full InChI is InChI=1S/C25H28F3N3O3.C2H6.H2/c1-6-10-17(14-22(29)25(4,27)28)24(33)31-21(15-23(32)34-5)20(8-3)30-19(7-2)16-11-9-12-18(26)13-16;1-2;/h6-14,21,29H,3,15H2,1-2,4-5H3,(H,31,33);1-2H3;1H/b10-6+,17-14+,19-7+,29-22-,30-20+;;.
What are the key properties of ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen?
ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen has a molecular weight of 507.60 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[[(E)-5,5-difluoro-4-imino-2-[(E)-prop-1-enyl]hex-2-enoyl]amino]-4-[(E)-1-(3-fluorophenyl)prop-1-enyl]iminohex-5-enoate;molecular hydrogen is sourced from PubChem (CID 155718570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).