2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene

C22H26F2O — CID 58660564

IUPAC2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene
SMILESCCCCCc1ccc2c(c1)CCC(CCc1ccc(F)c(F)c1)O2
InChIInChI=1S/C22H26F2O/c1-2-3-4-5-16-8-13-22-18(14-16)9-11-19(25-22)10-6-17-7-12-20(23)21(24)15-17/h7-8,12-15,19H,2-6,9-11H2,1H3
InChIKeyWRJYFXBZFHBCRX-UHFFFAOYSA-N
MW344.45 g/mol
LogP6.02
Rot. Bonds7

About 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene

2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene (PubChem CID 58660564) has the molecular formula C22H26F2O and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene
PubChem CID58660564
Molecular FormulaC22H26F2O
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene
SMILESCCCCCc1ccc2c(c1)CCC(CCc1ccc(F)c(F)c1)O2
InChIInChI=1S/C22H26F2O/c1-2-3-4-5-16-8-13-22-18(14-16)9-11-19(25-22)10-6-17-7-12-20(23)21(24)15-17/h7-8,12-15,19H,2-6,9-11H2,1H3
InChIKeyWRJYFXBZFHBCRX-UHFFFAOYSA-N
XLogP6.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene?
The IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene (CID 58660564) is 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene is CCCCCc1ccc2c(c1)CCC(CCc1ccc(F)c(F)c1)O2.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene?
The InChIKey is WRJYFXBZFHBCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O/c1-2-3-4-5-16-8-13-22-18(14-16)9-11-19(25-22)10-6-17-7-12-20(23)21(24)15-17/h7-8,12-15,19H,2-6,9-11H2,1H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene?
2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene has a molecular weight of 344.45 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)ethyl]-6-pentyl-3,4-dihydro-2H-chromene is sourced from PubChem (CID 58660564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).