3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine

C31H36FN — CID 143860180

IUPAC3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine
SMILES[H]/N=C/CC(CC1CCC2=CC(C)=C(/C=C\c3ccc(F)cc3)CC21C)c1ccccc1CC
InChIInChI=1S/C31H36FN/c1-4-24-7-5-6-8-30(24)25(17-18-33)20-28-14-13-27-19-22(2)26(21-31(27,28)3)12-9-23-10-15-29(32)16-11-23/h5-12,15-16,18-19,25,28,33H,4,13-14,17,20-21H2,1-3H3/b12-9-,33-18+
InChIKeyMHJKUNVRBNDENI-CAORKLHLSA-N
MW441.63 g/mol
LogP8.68
Rot. Bonds8

About 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine

3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine (PubChem CID 143860180) has the molecular formula C31H36FN and a molecular weight of 441.63 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine.

Molecular Properties

Compound Name3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine
PubChem CID143860180
Molecular FormulaC31H36FN
Molecular Weight441.63 g/mol
Exact Mass441.28
IUPAC Name3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine
SMILES[H]/N=C/CC(CC1CCC2=CC(C)=C(/C=C\c3ccc(F)cc3)CC21C)c1ccccc1CC
InChIInChI=1S/C31H36FN/c1-4-24-7-5-6-8-30(24)25(17-18-33)20-28-14-13-27-19-22(2)26(21-31(27,28)3)12-9-23-10-15-29(32)16-11-23/h5-12,15-16,18-19,25,28,33H,4,13-14,17,20-21H2,1-3H3/b12-9-,33-18+
InChIKeyMHJKUNVRBNDENI-CAORKLHLSA-N
XLogP8.68
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine?
The IUPAC name of 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine (CID 143860180) is 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine.
What is the SMILES notation for 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine?
The canonical SMILES for 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine is [H]/N=C/CC(CC1CCC2=CC(C)=C(/C=C\c3ccc(F)cc3)CC21C)c1ccccc1CC.
What is the InChIKey of 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine?
The InChIKey is MHJKUNVRBNDENI-CAORKLHLSA-N. The full InChI is InChI=1S/C31H36FN/c1-4-24-7-5-6-8-30(24)25(17-18-33)20-28-14-13-27-19-22(2)26(21-31(27,28)3)12-9-23-10-15-29(32)16-11-23/h5-12,15-16,18-19,25,28,33H,4,13-14,17,20-21H2,1-3H3/b12-9-,33-18+.
What are the key properties of 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine?
3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine has a molecular weight of 441.63 g/mol, XLogP of 8.68, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-4-[6-[(Z)-2-(4-fluorophenyl)ethenyl]-5,7a-dimethyl-1,2,3,7-tetrahydroinden-1-yl]butan-1-imine is sourced from PubChem (CID 143860180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).