(7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one

C28H39FN2O — CID 162740254

IUPAC(7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one
SMILESC=C/C=C(\C=C/C)C(=N/N=C(\C)CCCC(CC1=CC(F)C(=C)C=C1)C(C)=O)/C(C)CC
InChIInChI=1S/C28H39FN2O/c1-8-12-25(13-9-2)28(20(4)10-3)31-30-22(6)14-11-15-26(23(7)32)18-24-17-16-21(5)27(29)19-24/h8-9,12-13,16-17,19-20,26-27H,1,5,10-11,14-15,18H2,2-4,6-7H3/b13-9-,25-12+,30-22+,31-28+
InChIKeyFGPDITUXNCVERX-AJQFYLDZSA-N
MW438.63 g/mol
LogP7.69
Rot. Bonds13

About (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one

(7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one (PubChem CID 162740254) has the molecular formula C28H39FN2O and a molecular weight of 438.63 g/mol. Its IUPAC name is (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one.

Molecular Properties

Compound Name(7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one
PubChem CID162740254
Molecular FormulaC28H39FN2O
Molecular Weight438.63 g/mol
Exact Mass438.30
IUPAC Name(7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one
SMILESC=C/C=C(\C=C/C)C(=N/N=C(\C)CCCC(CC1=CC(F)C(=C)C=C1)C(C)=O)/C(C)CC
InChIInChI=1S/C28H39FN2O/c1-8-12-25(13-9-2)28(20(4)10-3)31-30-22(6)14-11-15-26(23(7)32)18-24-17-16-21(5)27(29)19-24/h8-9,12-13,16-17,19-20,26-27H,1,5,10-11,14-15,18H2,2-4,6-7H3/b13-9-,25-12+,30-22+,31-28+
InChIKeyFGPDITUXNCVERX-AJQFYLDZSA-N
XLogP7.69
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one?
The IUPAC name of (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one (CID 162740254) is (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one.
What is the SMILES notation for (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one?
The canonical SMILES for (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one is C=C/C=C(\C=C/C)C(=N/N=C(\C)CCCC(CC1=CC(F)C(=C)C=C1)C(C)=O)/C(C)CC.
What is the InChIKey of (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one?
The InChIKey is FGPDITUXNCVERX-AJQFYLDZSA-N. The full InChI is InChI=1S/C28H39FN2O/c1-8-12-25(13-9-2)28(20(4)10-3)31-30-22(6)14-11-15-26(23(7)32)18-24-17-16-21(5)27(29)19-24/h8-9,12-13,16-17,19-20,26-27H,1,5,10-11,14-15,18H2,2-4,6-7H3/b13-9-,25-12+,30-22+,31-28+.
What are the key properties of (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one?
(7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one has a molecular weight of 438.63 g/mol, XLogP of 7.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[(E)-[(5E)-3-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-ylidene]hydrazinylidene]octan-2-one is sourced from PubChem (CID 162740254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).