(1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene

C18H21F3O — CID 138722658

IUPAC(1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene
SMILESCCCCCC/C=C1\C=C(C(F)(F)F)c2cc(OC)ccc21
InChIInChI=1S/C18H21F3O/c1-3-4-5-6-7-8-13-11-17(18(19,20)21)16-12-14(22-2)9-10-15(13)16/h8-12H,3-7H2,1-2H3/b13-8+
InChIKeySUUAPVIDTBUUHE-MDWZMJQESA-N
MW310.36 g/mol
LogP6.01
Rot. Bonds6

About (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene

(1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene (PubChem CID 138722658) has the molecular formula C18H21F3O and a molecular weight of 310.36 g/mol. Its IUPAC name is (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene.

Molecular Properties

Compound Name(1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene
PubChem CID138722658
Molecular FormulaC18H21F3O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name(1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene
SMILESCCCCCC/C=C1\C=C(C(F)(F)F)c2cc(OC)ccc21
InChIInChI=1S/C18H21F3O/c1-3-4-5-6-7-8-13-11-17(18(19,20)21)16-12-14(22-2)9-10-15(13)16/h8-12H,3-7H2,1-2H3/b13-8+
InChIKeySUUAPVIDTBUUHE-MDWZMJQESA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.36
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene with MolForge

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

Launch Full Analysis

Related Compounds

Estragole
CID 8815
2-Methoxynaphthalene
CID 7119
3-Methoxytoluene
CID 7530
4-Propylanisole
CID 7702
1-Ethyl-4-methoxybenzene
CID 73690
6-Methoxytetralin
CID 74414
2,3-Dimethylanisole
CID 76269
1-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 14954814
1-Methoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 221573
3-(Trifluoromethyl)anisole
CID 96691
p-tert-Butylanisole
CID 94750
4-tert-Butyl-3-methylanisole
CID 161700

Frequently Asked Questions

What is the IUPAC name of (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene?
The IUPAC name of (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene (CID 138722658) is (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene.
What is the SMILES notation for (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene?
The canonical SMILES for (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene is CCCCCC/C=C1\C=C(C(F)(F)F)c2cc(OC)ccc21.
What is the InChIKey of (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene?
The InChIKey is SUUAPVIDTBUUHE-MDWZMJQESA-N. The full InChI is InChI=1S/C18H21F3O/c1-3-4-5-6-7-8-13-11-17(18(19,20)21)16-12-14(22-2)9-10-15(13)16/h8-12H,3-7H2,1-2H3/b13-8+.
What are the key properties of (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene?
(1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene has a molecular weight of 310.36 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-heptylidene-5-methoxy-3-(trifluoromethyl)indene is sourced from PubChem (CID 138722658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).