methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate

C16H23ClO4 — CID 82551620

IUPACmethyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate
SMILESCCCOc1cc(CCC(=O)OC)c(OCCC)cc1Cl
InChIInChI=1S/C16H23ClO4/c1-4-8-20-14-11-13(17)15(21-9-5-2)10-12(14)6-7-16(18)19-3/h10-11H,4-9H2,1-3H3
InChIKeyLIMIGZBRWCBPSL-UHFFFAOYSA-N
MW314.81 g/mol
LogP4.02
Rot. Bonds9

About methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate

methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate (PubChem CID 82551620) has the molecular formula C16H23ClO4 and a molecular weight of 314.81 g/mol. Its IUPAC name is methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate
PubChem CID82551620
Molecular FormulaC16H23ClO4
Molecular Weight314.81 g/mol
Exact Mass314.13
IUPAC Namemethyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate
SMILESCCCOc1cc(CCC(=O)OC)c(OCCC)cc1Cl
InChIInChI=1S/C16H23ClO4/c1-4-8-20-14-11-13(17)15(21-9-5-2)10-12(14)6-7-16(18)19-3/h10-11H,4-9H2,1-3H3
InChIKeyLIMIGZBRWCBPSL-UHFFFAOYSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369
3-(2-chloro-4,5-dipropoxyphenyl)propanoic acid
CID 82268203
methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate
CID 82553246
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
methyl 3-(5-chloro-4-methoxy-2-methylphenyl)propanoate
CID 116927426
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
N-(2,4-dichloro-5-propoxyphenyl)acetamide
CID 165356736
methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate
CID 60905380
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
3-(5-chloro-4-methyl-2-propoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83937750
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate?
The IUPAC name of methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate (CID 82551620) is methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate is CCCOc1cc(CCC(=O)OC)c(OCCC)cc1Cl.
What is the InChIKey of methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate?
The InChIKey is LIMIGZBRWCBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO4/c1-4-8-20-14-11-13(17)15(21-9-5-2)10-12(14)6-7-16(18)19-3/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate?
methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate has a molecular weight of 314.81 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2,5-dipropoxyphenyl)propanoate is sourced from PubChem (CID 82551620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).