N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine

C31H42FN — CID 135295167

IUPACN-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine
SMILESC=NC1=C(C)CC(C2=CC(CC3(F)CCCCC3)/C(=C/C(=C)/C(C(=C)C)=C(\C)CC)C2)C=C1
InChIInChI=1S/C31H42FN/c1-8-22(4)30(21(2)3)24(6)17-26-18-27(25-12-13-29(33-7)23(5)16-25)19-28(26)20-31(32)14-10-9-11-15-31/h12-13,17,19,25,28H,2,6-11,14-16,18,20H2,1,3-5H3/b26-17+,30-22+
InChIKeyRNKFGCXJCQARBX-YFWVMYTASA-N
MW447.68 g/mol
LogP9.33
Rot. Bonds8

About N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine

N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine (PubChem CID 135295167) has the molecular formula C31H42FN and a molecular weight of 447.68 g/mol. Its IUPAC name is N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine.

Molecular Properties

Compound NameN-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine
PubChem CID135295167
Molecular FormulaC31H42FN
Molecular Weight447.68 g/mol
Exact Mass447.33
IUPAC NameN-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine
SMILESC=NC1=C(C)CC(C2=CC(CC3(F)CCCCC3)/C(=C/C(=C)/C(C(=C)C)=C(\C)CC)C2)C=C1
InChIInChI=1S/C31H42FN/c1-8-22(4)30(21(2)3)24(6)17-26-18-27(25-12-13-29(33-7)23(5)16-25)19-28(26)20-31(32)14-10-9-11-15-31/h12-13,17,19,25,28H,2,6-11,14-16,18,20H2,1,3-5H3/b26-17+,30-22+
InChIKeyRNKFGCXJCQARBX-YFWVMYTASA-N
XLogP9.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.68
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine?
The IUPAC name of N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine (CID 135295167) is N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine.
What is the SMILES notation for N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine?
The canonical SMILES for N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine is C=NC1=C(C)CC(C2=CC(CC3(F)CCCCC3)/C(=C/C(=C)/C(C(=C)C)=C(\C)CC)C2)C=C1.
What is the InChIKey of N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine?
The InChIKey is RNKFGCXJCQARBX-YFWVMYTASA-N. The full InChI is InChI=1S/C31H42FN/c1-8-22(4)30(21(2)3)24(6)17-26-18-27(25-12-13-29(33-7)23(5)16-25)19-28(26)20-31(32)14-10-9-11-15-31/h12-13,17,19,25,28H,2,6-11,14-16,18,20H2,1,3-5H3/b26-17+,30-22+.
What are the key properties of N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine?
N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine has a molecular weight of 447.68 g/mol, XLogP of 9.33, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4E)-3-[(1-fluorocyclohexyl)methyl]-4-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]cyclopenten-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]methanimine is sourced from PubChem (CID 135295167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).