methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate

C14H15ClO4 — CID 141385264

IUPACmethyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate
SMILESCOC(=O)C1=C(Cc2ccccc2Cl)OC(C)(C)O1
InChIInChI=1S/C14H15ClO4/c1-14(2)18-11(12(19-14)13(16)17-3)8-9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3
InChIKeyHXNAJKRXMNUXEV-UHFFFAOYSA-N
MW282.72 g/mol
LogP3.05
Rot. Bonds3

About methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate

methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate (PubChem CID 141385264) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate
PubChem CID141385264
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Namemethyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate
SMILESCOC(=O)C1=C(Cc2ccccc2Cl)OC(C)(C)O1
InChIInChI=1S/C14H15ClO4/c1-14(2)18-11(12(19-14)13(16)17-3)8-9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3
InChIKeyHXNAJKRXMNUXEV-UHFFFAOYSA-N
XLogP3.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-5-[(2-chlorophenyl)methyl]-2-hydroxybenzoate
CID 145376874
methyl 5-(2-chlorophenyl)-3-methoxypent-2-enoate
CID 54022305
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
methyl 2-[(2-chlorophenyl)methoxymethyl]-6-methoxybenzoate
CID 46735306
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl (Z)-6-(2-chlorophenyl)-2-hydroxy-4-oxohex-2-enoate
CID 59054684
methyl 2-amino-6-[(2-chlorophenyl)methoxymethyl]benzoate
CID 104825360
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 6469547
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
methyl 4-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoate
CID 4724267

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate?
The IUPAC name of methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate (CID 141385264) is methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate.
What is the SMILES notation for methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate?
The canonical SMILES for methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate is COC(=O)C1=C(Cc2ccccc2Cl)OC(C)(C)O1.
What is the InChIKey of methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate?
The InChIKey is HXNAJKRXMNUXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-14(2)18-11(12(19-14)13(16)17-3)8-9-6-4-5-7-10(9)15/h4-7H,8H2,1-3H3.
What are the key properties of methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate?
methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate has a molecular weight of 282.72 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chlorophenyl)methyl]-2,2-dimethyl-1,3-dioxole-4-carboxylate is sourced from PubChem (CID 141385264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).