methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate

C18H19ClO3 — CID 46735303

IUPACmethyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate
SMILESCOC(=O)c1c(CCCc2ccc(Cl)cc2)cccc1OC
InChIInChI=1S/C18H19ClO3/c1-21-16-8-4-7-14(17(16)18(20)22-2)6-3-5-13-9-11-15(19)12-10-13/h4,7-12H,3,5-6H2,1-2H3
InChIKeyTXFITIRULIEZPN-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.31
Rot. Bonds6

About methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate

methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate (PubChem CID 46735303) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate
PubChem CID46735303
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Namemethyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate
SMILESCOC(=O)c1c(CCCc2ccc(Cl)cc2)cccc1OC
InChIInChI=1S/C18H19ClO3/c1-21-16-8-4-7-14(17(16)18(20)22-2)6-3-5-13-9-11-15(19)12-10-13/h4,7-12H,3,5-6H2,1-2H3
InChIKeyTXFITIRULIEZPN-UHFFFAOYSA-N
XLogP4.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(4-chlorophenyl)ethyl]-6-hydroxybenzoate
CID 46735461
methyl 2-methoxy-6-(12-methoxy-12-oxododecyl)benzoate
CID 595445
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556
4-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]butanamide
CID 110297627
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 2850110
methyl 2-[(2-chlorophenyl)methoxymethyl]-6-methoxybenzoate
CID 46735306
methyl 2-chloro-6-(3-chloropropyl)benzoate
CID 134649012
methyl 2-[(dimethylamino)methyl]-6-methoxybenzoate
CID 23258118
2-[2-(4-chlorophenyl)ethylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 109000751
2-amino-N-[2-(4-chlorophenyl)ethyl]-6-methoxybenzamide
CID 81395966
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate (CID 46735303) is methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate is COC(=O)c1c(CCCc2ccc(Cl)cc2)cccc1OC.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate?
The InChIKey is TXFITIRULIEZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-21-16-8-4-7-14(17(16)18(20)22-2)6-3-5-13-9-11-15(19)12-10-13/h4,7-12H,3,5-6H2,1-2H3.
What are the key properties of methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate?
methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate has a molecular weight of 318.80 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate is sourced from PubChem (CID 46735303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).