5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane

C16H24ClNO4 — CID 171074585

IUPAC5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane
SMILESCC.COc1c(CCN2CCOCC2)cc(Cl)cc1C(=O)O
InChIInChI=1S/C14H18ClNO4.C2H6/c1-19-13-10(2-3-16-4-6-20-7-5-16)8-11(15)9-12(13)14(17)18;1-2/h8-9H,2-7H2,1H3,(H,17,18);1-2H3
InChIKeyLVPGIQRSMNOGIA-UHFFFAOYSA-N
MW329.82 g/mol
LogP2.95
Rot. Bonds5

About 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane

5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane (PubChem CID 171074585) has the molecular formula C16H24ClNO4 and a molecular weight of 329.82 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane
PubChem CID171074585
Molecular FormulaC16H24ClNO4
Molecular Weight329.82 g/mol
Exact Mass329.14
IUPAC Name5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane
SMILESCC.COc1c(CCN2CCOCC2)cc(Cl)cc1C(=O)O
InChIInChI=1S/C14H18ClNO4.C2H6/c1-19-13-10(2-3-16-4-6-20-7-5-16)8-11(15)9-12(13)14(17)18;1-2/h8-9H,2-7H2,1H3,(H,17,18);1-2H3
InChIKeyLVPGIQRSMNOGIA-UHFFFAOYSA-N
XLogP2.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
1-[2-(5-chloro-3-ethyl-2-methoxyphenyl)ethyl]piperazine
CID 117454705
1-[2-(5-chloro-2,3-dimethoxyphenyl)ethyl]piperazine
CID 117458589
2-methyl-5-(2-morpholin-4-ylethyl)benzoic acid
CID 70846219
1-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]piperazine
CID 82265920
5-chloro-3-[[chloro(2-methoxyethyl)amino]methyl]-2-methoxybenzoic acid
CID 171074177
4-[2-[3-(2,6-dimethylphenyl)-5-(1,3-dioxolan-2-yl)-2-methoxyphenyl]ethyl]morpholine
CID 166844739
5-ethyl-3-methoxy-4-(3-morpholin-4-ylpropoxy)-2-nitrobenzoic acid
CID 87613823
1-[5-chloro-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-N-methylmethanamine
CID 104664509
4-[2-(5-chloro-2-ethoxyphenyl)ethyl]morpholine;methanamine
CID 177027735
5-methoxy-1-(2-morpholin-4-ylethyl)pyrazole-3-carboxylic acid
CID 18765419
4-chloro-1-methyl-6-(2-morpholin-4-ylethyl)indole-2-carboxylic acid
CID 177063838

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane?
The IUPAC name of 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane (CID 171074585) is 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane.
What is the SMILES notation for 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane?
The canonical SMILES for 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane is CC.COc1c(CCN2CCOCC2)cc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane?
The InChIKey is LVPGIQRSMNOGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4.C2H6/c1-19-13-10(2-3-16-4-6-20-7-5-16)8-11(15)9-12(13)14(17)18;1-2/h8-9H,2-7H2,1H3,(H,17,18);1-2H3.
What are the key properties of 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane?
5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane has a molecular weight of 329.82 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-(2-morpholin-4-ylethyl)benzoic acid;ethane is sourced from PubChem (CID 171074585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).