1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene

C12H15Cl3O — CID 63047371

IUPAC1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene
SMILESCCOCCC(Cl)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl3O/c1-2-16-6-5-10(13)7-9-3-4-11(14)12(15)8-9/h3-4,8,10H,2,5-7H2,1H3
InChIKeyNXFVTZMLQNBMGP-UHFFFAOYSA-N
MW281.61 g/mol
LogP4.57
Rot. Bonds6

About 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene

1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene (PubChem CID 63047371) has the molecular formula C12H15Cl3O and a molecular weight of 281.61 g/mol. Its IUPAC name is 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene
PubChem CID63047371
Molecular FormulaC12H15Cl3O
Molecular Weight281.61 g/mol
Exact Mass280.02
IUPAC Name1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene
SMILESCCOCCC(Cl)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl3O/c1-2-16-6-5-10(13)7-9-3-4-11(14)12(15)8-9/h3-4,8,10H,2,5-7H2,1H3
InChIKeyNXFVTZMLQNBMGP-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.61
LogP ≤ 54.57
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

1-(3,4-dichlorophenyl)-4-ethoxy-N-ethylbutan-2-amine
CID 62604166
4-(2-chloro-4-ethoxybutyl)-1,2-dimethoxybenzene
CID 55151581
1-(2-chloro-4-ethoxybutyl)-4-fluorobenzene
CID 63015899
1,2-dichloro-4-(2-chlorononyl)benzene
CID 55223341
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene
CID 21327856
1,2-dichloro-4-(3-chloro-2-methylpentyl)benzene
CID 63559736
N-[(3,4-dichlorophenyl)methyl]-4-ethoxy-N-methylbutanamide
CID 86990999
[1-(3,4-dichlorophenyl)-4-(2-methoxyethoxy)butan-2-yl]hydrazine
CID 102929753
4-(2-bromo-3-methylpentyl)-1,2-dichlorobenzene
CID 63529593
1,2-dichloro-4-[2-(chloromethyl)pentyl]benzene
CID 66034318
1,2-dichloro-4-(ethoxymethyl)benzene;N-ethylethanamine
CID 19018464

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene?
The IUPAC name of 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene (CID 63047371) is 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene is CCOCCC(Cl)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene?
The InChIKey is NXFVTZMLQNBMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3O/c1-2-16-6-5-10(13)7-9-3-4-11(14)12(15)8-9/h3-4,8,10H,2,5-7H2,1H3.
What are the key properties of 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene?
1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene has a molecular weight of 281.61 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-(2-chloro-4-ethoxybutyl)benzene is sourced from PubChem (CID 63047371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).