methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate

C11H10Cl2O2 — CID 169477809

IUPACmethyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
SMILESCOC(=O)c1cc(C=CCCl)ccc1Cl
InChIInChI=1S/C11H10Cl2O2/c1-15-11(14)9-7-8(3-2-6-12)4-5-10(9)13/h2-5,7H,6H2,1H3
InChIKeyPYLAWEJELVZBFL-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.38
Rot. Bonds3

About methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate

methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate (PubChem CID 169477809) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
PubChem CID169477809
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Namemethyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate
SMILESCOC(=O)c1cc(C=CCCl)ccc1Cl
InChIInChI=1S/C11H10Cl2O2/c1-15-11(14)9-7-8(3-2-6-12)4-5-10(9)13/h2-5,7H,6H2,1H3
InChIKeyPYLAWEJELVZBFL-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-chloroprop-1-enyl)-2-hydroxybenzoate
CID 169477870
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
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methyl 2-chloro-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455681
methyl 2-chloro-5-(hydroxyiminomethyl)benzoate
CID 118418732
2-chloro-5-(3-chloroprop-1-enyl)phenol
CID 169476940
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
methyl 5-(4-amino-4-oxobut-1-enyl)-2-methylbenzoate
CID 170798449
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455740
methyl 5-amino-2-chlorobenzoate
CID 5200412
2-chloro-4-[(E)-3-chloroprop-1-enyl]-1-methylbenzene
CID 106819246
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
CID 22770523

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate?
The IUPAC name of methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate (CID 169477809) is methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate is COC(=O)c1cc(C=CCCl)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate?
The InChIKey is PYLAWEJELVZBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-15-11(14)9-7-8(3-2-6-12)4-5-10(9)13/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate?
methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate has a molecular weight of 245.10 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(3-chloroprop-1-enyl)benzoate is sourced from PubChem (CID 169477809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).