2-(4-chlorobutyl)-3,4-dihydro-2H-chromene

C13H17ClO — CID 142039249

IUPAC2-(4-chlorobutyl)-3,4-dihydro-2H-chromene
SMILESClCCCCC1CCc2ccccc2O1
InChIInChI=1S/C13H17ClO/c14-10-4-3-6-12-9-8-11-5-1-2-7-13(11)15-12/h1-2,5,7,12H,3-4,6,8-10H2
InChIKeyXZFMXICORVRYRP-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.79
Rot. Bonds4

About 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene

2-(4-chlorobutyl)-3,4-dihydro-2H-chromene (PubChem CID 142039249) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name2-(4-chlorobutyl)-3,4-dihydro-2H-chromene
PubChem CID142039249
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name2-(4-chlorobutyl)-3,4-dihydro-2H-chromene
SMILESClCCCCC1CCc2ccccc2O1
InChIInChI=1S/C13H17ClO/c14-10-4-3-6-12-9-8-11-5-1-2-7-13(11)15-12/h1-2,5,7,12H,3-4,6,8-10H2
InChIKeyXZFMXICORVRYRP-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorobutyl)-2,3-dihydro-1-benzofuran
CID 66363280
2-[(2S)-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 54393265
(2S)-2-(2-phenylethyl)-3,4-dihydro-2H-chromene
CID 162778630
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
2-(3,4-dihydro-2H-chromen-2-yl)acetaldehyde
CID 54477156
2-(difluoromethoxymethyl)-3,4-dihydro-2H-chromene
CID 163222414
4-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1,2,4-triazole
CID 50965959
2-(3,4-dihydro-2H-chromen-2-ylmethyl)guanidine
CID 154114295
N-[9-(3,4-dihydro-2H-chromen-2-yl)nonyl]-4,4,5,5,5-pentafluoropentane-1-sulfonamide
CID 152544454
2-[(2R)-3,4-dihydro-2H-chromen-2-yl]-1-phenylethanone
CID 73333079
(2S)-3-(3,4-dihydro-2H-chromen-2-yl)-1,1,1-trifluoropropan-2-ol
CID 67581666
benzene;2-(3,4-dihydro-2H-chromen-2-yl)acetaldehyde;ethanol
CID 142231638

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene?
The IUPAC name of 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene (CID 142039249) is 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene is ClCCCCC1CCc2ccccc2O1.
What is the InChIKey of 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene?
The InChIKey is XZFMXICORVRYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c14-10-4-3-6-12-9-8-11-5-1-2-7-13(11)15-12/h1-2,5,7,12H,3-4,6,8-10H2.
What are the key properties of 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene?
2-(4-chlorobutyl)-3,4-dihydro-2H-chromene has a molecular weight of 224.73 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 142039249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).