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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Related Compounds

Methyl 3,5-dichloro-4-hydroxybenzoate
CID 76856
3,5-Dichloro-4-hydroxybenzoic acid ethyl ester
CID 28460
Benzoic acid, 3,5-dichloro-4-methoxy-
CID 721135
Methyl 3-chloro-p-anisate
CID 123469
Benzoic acid, 3,5-dichloro-4-[[(hexadecyloxy)carbonyl]oxy]-, ethyl ester
CID 15131568
3-Chloro-p-anisic acid
CID 169982
3'-Chloro-4'-methoxyacetophenone
CID 520857
2,2-Dichloro-1-(3-chloro-4-methoxyphenyl)ethanone
CID 12155439
3,5-Dichloro-4-methoxybenzaldehyde
CID 883207
Benzoic acid, 4-(allyloxy)-3,5-dichloro-
CID 38951
3,5-Dichloro-o-anisic acid
CID 89831
3-(3-Chloro-4-methoxyphenyl)propionic acid
CID 10889272

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).