3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

C31H35FN2O3 — CID 123807437

IUPAC3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESC/C(=N\CCC1CC(OC(O)C2C=CC(F)=CC2)=C(c2c(C)cc(C)cc2C)C1=O)c1ccc(C)cn1
InChIInChI=1S/C31H35FN2O3/c1-18-6-11-26(34-17-18)22(5)33-13-12-24-16-27(37-31(36)23-7-9-25(32)10-8-23)29(30(24)35)28-20(3)14-19(2)15-21(28)4/h6-7,9-11,14-15,17,23-24,31,36H,8,12-13,16H2,1-5H3/b33-22+
InChIKeyQEMNRHOMLAXENX-STKMKYKTSA-N
MW502.63 g/mol
LogP6.28
Rot. Bonds8

About 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (PubChem CID 123807437) has the molecular formula C31H35FN2O3 and a molecular weight of 502.63 g/mol. Its IUPAC name is 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
PubChem CID123807437
Molecular FormulaC31H35FN2O3
Molecular Weight502.63 g/mol
Exact Mass502.26
IUPAC Name3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESC/C(=N\CCC1CC(OC(O)C2C=CC(F)=CC2)=C(c2c(C)cc(C)cc2C)C1=O)c1ccc(C)cn1
InChIInChI=1S/C31H35FN2O3/c1-18-6-11-26(34-17-18)22(5)33-13-12-24-16-27(37-31(36)23-7-9-25(32)10-8-23)29(30(24)35)28-20(3)14-19(2)15-21(28)4/h6-7,9-11,14-15,17,23-24,31,36H,8,12-13,16H2,1-5H3/b33-22+
InChIKeyQEMNRHOMLAXENX-STKMKYKTSA-N
XLogP6.28
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (CID 123807437) is 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is C/C(=N\CCC1CC(OC(O)C2C=CC(F)=CC2)=C(c2c(C)cc(C)cc2C)C1=O)c1ccc(C)cn1.
What is the InChIKey of 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The InChIKey is QEMNRHOMLAXENX-STKMKYKTSA-N. The full InChI is InChI=1S/C31H35FN2O3/c1-18-6-11-26(34-17-18)22(5)33-13-12-24-16-27(37-31(36)23-7-9-25(32)10-8-23)29(30(24)35)28-20(3)14-19(2)15-21(28)4/h6-7,9-11,14-15,17,23-24,31,36H,8,12-13,16H2,1-5H3/b33-22+.
What are the key properties of 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one has a molecular weight of 502.63 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorocyclohexa-2,4-dien-1-yl)-hydroxymethoxy]-5-[2-[1-(5-methyl-2-pyridinyl)ethylideneamino]ethyl]-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 123807437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).