3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C35H31F2NO — CID 139798875

IUPAC3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(c2c3c(nc4ccc(F)cc24)-c2ccc(-c4ccccc4F)cc2C(CC)C3)C1
InChIInChI=1S/C35H31F2NO/c1-5-21-14-30-34(27-16-23(19(2)3)17-33(39)20(27)4)29-18-24(36)11-13-32(29)38-35(30)26-12-10-22(15-28(21)26)25-8-6-7-9-31(25)37/h6-13,15,18,21,23H,2,5,14,16-17H2,1,3-4H3
InChIKeyOREPHCMTBQXRKL-UHFFFAOYSA-N
MW519.64 g/mol
LogP9.23
Rot. Bonds4

About 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 139798875) has the molecular formula C35H31F2NO and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID139798875
Molecular FormulaC35H31F2NO
Molecular Weight519.64 g/mol
Exact Mass519.24
IUPAC Name3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(c2c3c(nc4ccc(F)cc24)-c2ccc(-c4ccccc4F)cc2C(CC)C3)C1
InChIInChI=1S/C35H31F2NO/c1-5-21-14-30-34(27-16-23(19(2)3)17-33(39)20(27)4)29-18-24(36)11-13-32(29)38-35(30)26-12-10-22(15-28(21)26)25-8-6-7-9-31(25)37/h6-13,15,18,21,23H,2,5,14,16-17H2,1,3-4H3
InChIKeyOREPHCMTBQXRKL-UHFFFAOYSA-N
XLogP9.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one with MolForge

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Related Compounds

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CID 10542407
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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 139798875) is 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(c2c3c(nc4ccc(F)cc24)-c2ccc(-c4ccccc4F)cc2C(CC)C3)C1.
What is the InChIKey of 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is OREPHCMTBQXRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2NO/c1-5-21-14-30-34(27-16-23(19(2)3)17-33(39)20(27)4)29-18-24(36)11-13-32(29)38-35(30)26-12-10-22(15-28(21)26)25-8-6-7-9-31(25)37/h6-13,15,18,21,23H,2,5,14,16-17H2,1,3-4H3.
What are the key properties of 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 519.64 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-9-fluoro-3-(2-fluorophenyl)-5,6-dihydrobenzo[c]acridin-7-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 139798875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).