3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid

C13H11ClO4S — CID 43646189

IUPAC3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCc1ccsc1
InChIInChI=1S/C13H11ClO4S/c1-17-11-5-9(13(15)16)4-10(14)12(11)18-6-8-2-3-19-7-8/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyXMGKENAUIYIKGW-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.69
Rot. Bonds5

About 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid

3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid (PubChem CID 43646189) has the molecular formula C13H11ClO4S and a molecular weight of 298.75 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
PubChem CID43646189
Molecular FormulaC13H11ClO4S
Molecular Weight298.75 g/mol
Exact Mass298.01
IUPAC Name3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCc1ccsc1
InChIInChI=1S/C13H11ClO4S/c1-17-11-5-9(13(15)16)4-10(14)12(11)18-6-8-2-3-19-7-8/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyXMGKENAUIYIKGW-UHFFFAOYSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzaldehyde
CID 43646171
3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoic acid
CID 16770015
3-chloro-5-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]benzoic acid
CID 142600538
4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
CID 894276
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
3-chloro-4,5-dimethoxy-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 18110375
3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid
CID 167943258
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzoic acid
CID 62127778
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid?
The IUPAC name of 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid (CID 43646189) is 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid?
The canonical SMILES for 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid is COc1cc(C(=O)O)cc(Cl)c1OCc1ccsc1.
What is the InChIKey of 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid?
The InChIKey is XMGKENAUIYIKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO4S/c1-17-11-5-9(13(15)16)4-10(14)12(11)18-6-8-2-3-19-7-8/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid?
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid has a molecular weight of 298.75 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 43646189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).