3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one

C23H29FN2O — CID 162740234

IUPAC3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one
SMILESC=C/C=C(C=NN=CCCCC(CC1=CC(F)C(=C)C=C1)C(C)=O)\C=C/C
InChIInChI=1S/C23H29FN2O/c1-5-9-20(10-6-2)17-26-25-14-8-7-11-22(19(4)27)15-21-13-12-18(3)23(24)16-21/h5-6,9-10,12-14,16-17,22-23H,1,3,7-8,11,15H2,2,4H3/b10-6-,20-9+,25-14?,26-17?
InChIKeyGTLCZTODJNSOFV-FVUWIEEYSA-N
MW368.50 g/mol
LogP5.89
Rot. Bonds11

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

3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one (PubChem CID 162740234) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one
PubChem CID162740234
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one
SMILESC=C/C=C(C=NN=CCCCC(CC1=CC(F)C(=C)C=C1)C(C)=O)\C=C/C
InChIInChI=1S/C23H29FN2O/c1-5-9-20(10-6-2)17-26-25-14-8-7-11-22(19(4)27)15-21-13-12-18(3)23(24)16-21/h5-6,9-10,12-14,16-17,22-23H,1,3,7-8,11,15H2,2,4H3/b10-6-,20-9+,25-14?,26-17?
InChIKeyGTLCZTODJNSOFV-FVUWIEEYSA-N
XLogP5.89
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one?
The IUPAC name of 3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one (CID 162740234) is 3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one.
What is the SMILES notation for 3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one?
The canonical SMILES for 3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one is C=C/C=C(C=NN=CCCCC(CC1=CC(F)C(=C)C=C1)C(C)=O)\C=C/C.
What is the InChIKey of 3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one?
The InChIKey is GTLCZTODJNSOFV-FVUWIEEYSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-5-9-20(10-6-2)17-26-25-14-8-7-11-22(19(4)27)15-21-13-12-18(3)23(24)16-21/h5-6,9-10,12-14,16-17,22-23H,1,3,7-8,11,15H2,2,4H3/b10-6-,20-9+,25-14?,26-17?.
What are the key properties of 3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one?
3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one has a molecular weight of 368.50 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one is sourced from PubChem (CID 162740234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).