4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine

C22H30FN — CID 134299385

IUPAC4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine
SMILESC=CCC1=CC=C(F)C(CC2=CC=NC(/C=C(/C)CCC)C2C)C1
InChIInChI=1S/C22H30FN/c1-5-7-16(3)13-22-17(4)19(11-12-24-22)15-20-14-18(8-6-2)9-10-21(20)23/h6,9-13,17,20,22H,2,5,7-8,14-15H2,1,3-4H3/b16-13-
InChIKeyOTRUTVWQYTWLJM-SSZFMOIBSA-N
MW327.49 g/mol
LogP6.51
Rot. Bonds7

About 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine

4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine (PubChem CID 134299385) has the molecular formula C22H30FN and a molecular weight of 327.49 g/mol. Its IUPAC name is 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine.

Molecular Properties

Compound Name4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine
PubChem CID134299385
Molecular FormulaC22H30FN
Molecular Weight327.49 g/mol
Exact Mass327.24
IUPAC Name4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine
SMILESC=CCC1=CC=C(F)C(CC2=CC=NC(/C=C(/C)CCC)C2C)C1
InChIInChI=1S/C22H30FN/c1-5-7-16(3)13-22-17(4)19(11-12-24-22)15-20-14-18(8-6-2)9-10-21(20)23/h6,9-13,17,20,22H,2,5,7-8,14-15H2,1,3-4H3/b16-13-
InChIKeyOTRUTVWQYTWLJM-SSZFMOIBSA-N
XLogP6.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine?
The IUPAC name of 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine (CID 134299385) is 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine.
What is the SMILES notation for 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine?
The canonical SMILES for 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine is C=CCC1=CC=C(F)C(CC2=CC=NC(/C=C(/C)CCC)C2C)C1.
What is the InChIKey of 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine?
The InChIKey is OTRUTVWQYTWLJM-SSZFMOIBSA-N. The full InChI is InChI=1S/C22H30FN/c1-5-7-16(3)13-22-17(4)19(11-12-24-22)15-20-14-18(8-6-2)9-10-21(20)23/h6,9-13,17,20,22H,2,5,7-8,14-15H2,1,3-4H3/b16-13-.
What are the key properties of 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine?
4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine has a molecular weight of 327.49 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-5-prop-2-enylcyclohexa-2,4-dien-1-yl)methyl]-3-methyl-2-[(Z)-2-methylpent-1-enyl]-2,3-dihydropyridine is sourced from PubChem (CID 134299385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).