(5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine

C35H52F2N2 — CID 145432177

IUPAC(5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine
SMILES[H]/N=C(CCC)/C(C)=C\C(=C/C)\C(CCC)=C(/CC(F)F)c1cc(C2CCN(C(=C)CC(C)C)CC2)ccc1C
InChIInChI=1S/C35H52F2N2/c1-9-12-31(28(11-3)21-26(7)34(38)13-10-2)33(23-35(36)37)32-22-30(15-14-25(32)6)29-16-18-39(19-17-29)27(8)20-24(4)5/h11,14-15,21-22,24,29,35,38H,8-10,12-13,16-20,23H2,1-7H3/b26-21-,28-11+,33-31+,38-34+
InChIKeyJCRBHRRXFSWNJY-XXGMJPFCSA-N
MW538.81 g/mol
LogP10.66
Rot. Bonds14

About (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine

(5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine (PubChem CID 145432177) has the molecular formula C35H52F2N2 and a molecular weight of 538.81 g/mol. Its IUPAC name is (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine.

Molecular Properties

Compound Name(5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine
PubChem CID145432177
Molecular FormulaC35H52F2N2
Molecular Weight538.81 g/mol
Exact Mass538.41
IUPAC Name(5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine
SMILES[H]/N=C(CCC)/C(C)=C\C(=C/C)\C(CCC)=C(/CC(F)F)c1cc(C2CCN(C(=C)CC(C)C)CC2)ccc1C
InChIInChI=1S/C35H52F2N2/c1-9-12-31(28(11-3)21-26(7)34(38)13-10-2)33(23-35(36)37)32-22-30(15-14-25(32)6)29-16-18-39(19-17-29)27(8)20-24(4)5/h11,14-15,21-22,24,29,35,38H,8-10,12-13,16-20,23H2,1-7H3/b26-21-,28-11+,33-31+,38-34+
InChIKeyJCRBHRRXFSWNJY-XXGMJPFCSA-N
XLogP10.66
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine?
The IUPAC name of (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine (CID 145432177) is (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine.
What is the SMILES notation for (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine?
The canonical SMILES for (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine is [H]/N=C(CCC)/C(C)=C\C(=C/C)\C(CCC)=C(/CC(F)F)c1cc(C2CCN(C(=C)CC(C)C)CC2)ccc1C.
What is the InChIKey of (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine?
The InChIKey is JCRBHRRXFSWNJY-XXGMJPFCSA-N. The full InChI is InChI=1S/C35H52F2N2/c1-9-12-31(28(11-3)21-26(7)34(38)13-10-2)33(23-35(36)37)32-22-30(15-14-25(32)6)29-16-18-39(19-17-29)27(8)20-24(4)5/h11,14-15,21-22,24,29,35,38H,8-10,12-13,16-20,23H2,1-7H3/b26-21-,28-11+,33-31+,38-34+.
What are the key properties of (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine?
(5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine has a molecular weight of 538.81 g/mol, XLogP of 10.66, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E,8E)-7-ethylidene-11,11-difluoro-5-methyl-9-[2-methyl-5-[1-(4-methylpent-1-en-2-yl)piperidin-4-yl]phenyl]-8-propylundeca-5,8-dien-4-imine is sourced from PubChem (CID 145432177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).