9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene

C27H30F2O — CID 59227707

IUPAC9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene
SMILESCCCCCC1COc2c(ccc3cc(-c4ccc(CCC)cc4)c(F)c(F)c23)C1
InChIInChI=1S/C27H30F2O/c1-3-5-6-8-19-15-22-14-13-21-16-23(20-11-9-18(7-4-2)10-12-20)25(28)26(29)24(21)27(22)30-17-19/h9-14,16,19H,3-8,15,17H2,1-2H3
InChIKeyMJVFVSQLTNZJHR-UHFFFAOYSA-N
MW408.53 g/mol
LogP7.87
Rot. Bonds7

About 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene

9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene (PubChem CID 59227707) has the molecular formula C27H30F2O and a molecular weight of 408.53 g/mol. Its IUPAC name is 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene.

Molecular Properties

Compound Name9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene
PubChem CID59227707
Molecular FormulaC27H30F2O
Molecular Weight408.53 g/mol
Exact Mass408.23
IUPAC Name9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene
SMILESCCCCCC1COc2c(ccc3cc(-c4ccc(CCC)cc4)c(F)c(F)c23)C1
InChIInChI=1S/C27H30F2O/c1-3-5-6-8-19-15-22-14-13-21-16-23(20-11-9-18(7-4-2)10-12-20)25(28)26(29)24(21)27(22)30-17-19/h9-14,16,19H,3-8,15,17H2,1-2H3
InChIKeyMJVFVSQLTNZJHR-UHFFFAOYSA-N
XLogP7.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,8-trifluoro-7-pentyl-3-(4-propylphenyl)naphthalene
CID 139861938
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene
CID 139860768
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene
CID 139861400
6-fluoro-3-pentyl-3,4-dihydro-2H-chromene
CID 151913158
2-ethyl-1,8,9-trifluoro-7-(4-propylphenyl)-1H-cyclopenta[a]naphthalene
CID 130231480
7-ethyl-1,2-difluoro-3-(4-propylphenyl)naphthalene
CID 139863141
3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139861073
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-propylnaphthalene
CID 139863615
2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821

Frequently Asked Questions

What is the IUPAC name of 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene?
The IUPAC name of 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene (CID 59227707) is 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene.
What is the SMILES notation for 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene?
The canonical SMILES for 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene is CCCCCC1COc2c(ccc3cc(-c4ccc(CCC)cc4)c(F)c(F)c23)C1.
What is the InChIKey of 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene?
The InChIKey is MJVFVSQLTNZJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2O/c1-3-5-6-8-19-15-22-14-13-21-16-23(20-11-9-18(7-4-2)10-12-20)25(28)26(29)24(21)27(22)30-17-19/h9-14,16,19H,3-8,15,17H2,1-2H3.
What are the key properties of 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene?
9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene has a molecular weight of 408.53 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-difluoro-3-pentyl-8-(4-propylphenyl)-3,4-dihydro-2H-benzo[h]chromene is sourced from PubChem (CID 59227707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).