2,2-dichloro-4-phenoxybutanal

C10H10Cl2O2 — CID 54066473

IUPAC2,2-dichloro-4-phenoxybutanal
SMILESO=CC(Cl)(Cl)CCOc1ccccc1
InChIInChI=1S/C10H10Cl2O2/c11-10(12,8-13)6-7-14-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyPUXNAHUHZLZTBM-UHFFFAOYSA-N
MW233.09 g/mol
LogP2.83
Rot. Bonds5

About 2,2-dichloro-4-phenoxybutanal

2,2-dichloro-4-phenoxybutanal (PubChem CID 54066473) has the molecular formula C10H10Cl2O2 and a molecular weight of 233.09 g/mol. Its IUPAC name is 2,2-dichloro-4-phenoxybutanal.

Molecular Properties

Compound Name2,2-dichloro-4-phenoxybutanal
PubChem CID54066473
Molecular FormulaC10H10Cl2O2
Molecular Weight233.09 g/mol
Exact Mass232.01
IUPAC Name2,2-dichloro-4-phenoxybutanal
SMILESO=CC(Cl)(Cl)CCOc1ccccc1
InChIInChI=1S/C10H10Cl2O2/c11-10(12,8-13)6-7-14-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyPUXNAHUHZLZTBM-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

formic acid;2-phenoxyethanol
CID 71438669
3-phenoxypropane-1-sulfonyl chloride
CID 62937989
2-phenoxyethylmercury
CID 163598363
1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene
CID 79444718
3,3-bis(chloromethyl)hexoxybenzene
CID 79447958
dichloro-bis(3-phenoxypropyl)-λ4-sulfane
CID 126763553
trichloro(3-phenoxypropyl)-λ4-sulfane
CID 170234656
2,2-dimethyl-4-phenoxybutan-1-ol
CID 66024282
2-(2-phenoxyethoxy)ethyl formate
CID 88533287
butoxybenzene;propanal
CID 174367271
ethane;2-methoxy-2-methylpropane;3-phenoxypropanal
CID 143934992
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-4-phenoxybutanal?
The IUPAC name of 2,2-dichloro-4-phenoxybutanal (CID 54066473) is 2,2-dichloro-4-phenoxybutanal.
What is the SMILES notation for 2,2-dichloro-4-phenoxybutanal?
The canonical SMILES for 2,2-dichloro-4-phenoxybutanal is O=CC(Cl)(Cl)CCOc1ccccc1.
What is the InChIKey of 2,2-dichloro-4-phenoxybutanal?
The InChIKey is PUXNAHUHZLZTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O2/c11-10(12,8-13)6-7-14-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 2,2-dichloro-4-phenoxybutanal?
2,2-dichloro-4-phenoxybutanal has a molecular weight of 233.09 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-4-phenoxybutanal is sourced from PubChem (CID 54066473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).