1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine

C34H47F2N3O4 — CID 143763723

IUPAC1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine
SMILESC=C(C)c1ccc(C(=C)C)cc1.CCC(=O)CCCC(COC=O)N(C)C(=O)NCc1cccc(F)c1F.CN=C(C)C
InChIInChI=1S/C18H24F2N2O4.C12H14.C4H9N/c1-3-15(24)8-5-7-14(11-26-12-23)22(2)18(25)21-10-13-6-4-9-16(19)17(13)20;1-9(2)11-5-7-12(8-6-11)10(3)4;1-4(2)5-3/h4,6,9,12,14H,3,5,7-8,10-11H2,1-2H3,(H,21,25);5-8H,1,3H2,2,4H3;1-3H3
InChIKeyIZAAATSSIZLRAZ-UHFFFAOYSA-N
MW599.76 g/mol
LogP7.65
Rot. Bonds13

About 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine

1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine (PubChem CID 143763723) has the molecular formula C34H47F2N3O4 and a molecular weight of 599.76 g/mol. Its IUPAC name is 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine.

Molecular Properties

Compound Name1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine
PubChem CID143763723
Molecular FormulaC34H47F2N3O4
Molecular Weight599.76 g/mol
Exact Mass599.35
IUPAC Name1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine
SMILESC=C(C)c1ccc(C(=C)C)cc1.CCC(=O)CCCC(COC=O)N(C)C(=O)NCc1cccc(F)c1F.CN=C(C)C
InChIInChI=1S/C18H24F2N2O4.C12H14.C4H9N/c1-3-15(24)8-5-7-14(11-26-12-23)22(2)18(25)21-10-13-6-4-9-16(19)17(13)20;1-9(2)11-5-7-12(8-6-11)10(3)4;1-4(2)5-3/h4,6,9,12,14H,3,5,7-8,10-11H2,1-2H3,(H,21,25);5-8H,1,3H2,2,4H3;1-3H3
InChIKeyIZAAATSSIZLRAZ-UHFFFAOYSA-N
XLogP7.65
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine?
The IUPAC name of 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine (CID 143763723) is 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine.
What is the SMILES notation for 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine?
The canonical SMILES for 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine is C=C(C)c1ccc(C(=C)C)cc1.CCC(=O)CCCC(COC=O)N(C)C(=O)NCc1cccc(F)c1F.CN=C(C)C.
What is the InChIKey of 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine?
The InChIKey is IZAAATSSIZLRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O4.C12H14.C4H9N/c1-3-15(24)8-5-7-14(11-26-12-23)22(2)18(25)21-10-13-6-4-9-16(19)17(13)20;1-9(2)11-5-7-12(8-6-11)10(3)4;1-4(2)5-3/h4,6,9,12,14H,3,5,7-8,10-11H2,1-2H3,(H,21,25);5-8H,1,3H2,2,4H3;1-3H3.
What are the key properties of 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine?
1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine has a molecular weight of 599.76 g/mol, XLogP of 7.65, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(prop-1-en-2-yl)benzene;[2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-6-oxooctyl] formate;N-methylpropan-2-imine is sourced from PubChem (CID 143763723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).