4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid

C18H17ClO5 — CID 101065395

IUPAC4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
SMILESCOC(=O)CC(c1ccc(OC)cc1)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C18H17ClO5/c1-23-13-6-3-11(4-7-13)15(10-17(20)24-2)16-9-12(19)5-8-14(16)18(21)22/h3-9,15H,10H2,1-2H3,(H,21,22)
InChIKeyBSEIBPSNSHNAPD-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.74
Rot. Bonds6

About 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid

4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid (PubChem CID 101065395) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
PubChem CID101065395
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
SMILESCOC(=O)CC(c1ccc(OC)cc1)c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C18H17ClO5/c1-23-13-6-3-11(4-7-13)15(10-17(20)24-2)16-9-12(19)5-8-14(16)18(21)22/h3-9,15H,10H2,1-2H3,(H,21,22)
InChIKeyBSEIBPSNSHNAPD-UHFFFAOYSA-N
XLogP3.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
2-[3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 11732250
methyl (3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoate
CID 99998622
2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
CID 11078900
methyl (3S)-3-(3-chlorophenyl)-3-(4-methoxyanilino)propanoate
CID 102577754
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
3-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)propanoic acid
CID 84752972
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
methyl 3-anilino-3-(4-methoxyphenyl)propanoate
CID 146162562
5-chloro-2-(4-methoxyanilino)benzoic acid
CID 13371480

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid (CID 101065395) is 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid is COC(=O)CC(c1ccc(OC)cc1)c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid?
The InChIKey is BSEIBPSNSHNAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-23-13-6-3-11(4-7-13)15(10-17(20)24-2)16-9-12(19)5-8-14(16)18(21)22/h3-9,15H,10H2,1-2H3,(H,21,22).
What are the key properties of 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid?
4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid has a molecular weight of 348.78 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 101065395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).