5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid

C12H12Cl2O4 — CID 19348271

IUPAC5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
SMILESCOc1c(Cl)cc(C(=O)CCCC(=O)O)cc1Cl
InChIInChI=1S/C12H12Cl2O4/c1-18-12-8(13)5-7(6-9(12)14)10(15)3-2-4-11(16)17/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyRNSYVTUXDZATGH-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.44
Rot. Bonds6

About 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid

5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid (PubChem CID 19348271) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
PubChem CID19348271
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
SMILESCOc1c(Cl)cc(C(=O)CCCC(=O)O)cc1Cl
InChIInChI=1S/C12H12Cl2O4/c1-18-12-8(13)5-7(6-9(12)14)10(15)3-2-4-11(16)17/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyRNSYVTUXDZATGH-UHFFFAOYSA-N
XLogP3.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid (CID 19348271) is 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid is COc1c(Cl)cc(C(=O)CCCC(=O)O)cc1Cl.
What is the InChIKey of 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid?
The InChIKey is RNSYVTUXDZATGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-18-12-8(13)5-7(6-9(12)14)10(15)3-2-4-11(16)17/h5-6H,2-4H2,1H3,(H,16,17).
What are the key properties of 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid?
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid has a molecular weight of 291.13 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 19348271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).