1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene

C12H13Cl3O — CID 21327856

IUPAC1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene
SMILESC=CCOCC(Cl)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl3O/c1-2-5-16-8-10(13)6-9-3-4-11(14)12(15)7-9/h2-4,7,10H,1,5-6,8H2
InChIKeyGLMSTNAPINGQFY-UHFFFAOYSA-N
MW279.59 g/mol
LogP4.35
Rot. Bonds6

About 1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene

1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene (PubChem CID 21327856) has the molecular formula C12H13Cl3O and a molecular weight of 279.59 g/mol. Its IUPAC name is 1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene.

Molecular Properties

Compound Name1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene
PubChem CID21327856
Molecular FormulaC12H13Cl3O
Molecular Weight279.59 g/mol
Exact Mass278.00
IUPAC Name1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene
SMILESC=CCOCC(Cl)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl3O/c1-2-5-16-8-10(13)6-9-3-4-11(14)12(15)7-9/h2-4,7,10H,1,5-6,8H2
InChIKeyGLMSTNAPINGQFY-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 54.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 63047371
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CID 114552967
1,2-dichloro-4-(3-chloro-2-methylpentyl)benzene
CID 63559736
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CID 63529747
1-(3,4-dichlorophenyl)-N-ethylnon-8-en-2-amine
CID 107008986
N-[(2R)-1-(3,4-dichlorophenyl)propan-2-yl]formamide
CID 171093295
[1-chloro-2-(3,4-dichlorophenyl)ethyl]cycloheptane
CID 63531103
2-[(3,4-dichlorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine
CID 63496513
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CID 106689813

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene?
The IUPAC name of 1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene (CID 21327856) is 1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene.
What is the SMILES notation for 1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene?
The canonical SMILES for 1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene is C=CCOCC(Cl)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene?
The InChIKey is GLMSTNAPINGQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O/c1-2-5-16-8-10(13)6-9-3-4-11(14)12(15)7-9/h2-4,7,10H,1,5-6,8H2.
What are the key properties of 1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene?
1,2-dichloro-4-(2-chloro-3-prop-2-enoxypropyl)benzene has a molecular weight of 279.59 g/mol, XLogP of 4.35, 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-3-prop-2-enoxypropyl)benzene is sourced from PubChem (CID 21327856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).