methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate

C12H13ClO3 — CID 169478133

IUPACmethyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C=CCCl)c1
InChIInChI=1S/C12H13ClO3/c1-15-11-6-5-10(12(14)16-2)8-9(11)4-3-7-13/h3-6,8H,7H2,1-2H3
InChIKeyJQKGWXSMKLLRGY-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.73
Rot. Bonds4

About methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate

methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate (PubChem CID 169478133) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate
PubChem CID169478133
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(C=CCCl)c1
InChIInChI=1S/C12H13ClO3/c1-15-11-6-5-10(12(14)16-2)8-9(11)4-3-7-13/h3-6,8H,7H2,1-2H3
InChIKeyJQKGWXSMKLLRGY-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(E)-3-(dimethylamino)prop-1-enyl]-4-methoxybenzoate
CID 10586709
methyl 3-(4-amino-4-oxobut-1-enyl)-4-methoxybenzoate
CID 170798767
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
2-(3-chloroprop-1-enyl)-1-methoxy-4-methylbenzene
CID 169477246
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
methyl 4-(3-cyanoprop-1-enyl)-3-methoxybenzoate
CID 170800542
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate?
The IUPAC name of methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate (CID 169478133) is methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate is COC(=O)c1ccc(OC)c(C=CCCl)c1.
What is the InChIKey of methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate?
The InChIKey is JQKGWXSMKLLRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-15-11-6-5-10(12(14)16-2)8-9(11)4-3-7-13/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate?
methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate has a molecular weight of 240.69 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloroprop-1-enyl)-4-methoxybenzoate is sourced from PubChem (CID 169478133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).