2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid

C17H18ClNO4 — CID 164636536

IUPAC2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid
SMILESCc1ccc([C@@H]2COCCN2Cc2cccc(C(=O)O)c2Cl)o1
InChIInChI=1S/C17H18ClNO4/c1-11-5-6-15(23-11)14-10-22-8-7-19(14)9-12-3-2-4-13(16(12)18)17(20)21/h2-6,14H,7-10H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyTZNYPSCGWBFABA-AWEZNQCLSA-N
MW335.79 g/mol
LogP3.51
Rot. Bonds4

About 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid

2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid (PubChem CID 164636536) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid
PubChem CID164636536
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid
SMILESCc1ccc([C@@H]2COCCN2Cc2cccc(C(=O)O)c2Cl)o1
InChIInChI=1S/C17H18ClNO4/c1-11-5-6-15(23-11)14-10-22-8-7-19(14)9-12-3-2-4-13(16(12)18)17(20)21/h2-6,14H,7-10H2,1H3,(H,20,21)/t14-/m0/s1
InChIKeyTZNYPSCGWBFABA-AWEZNQCLSA-N
XLogP3.51
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid (CID 164636536) is 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid is Cc1ccc([C@@H]2COCCN2Cc2cccc(C(=O)O)c2Cl)o1.
What is the InChIKey of 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid?
The InChIKey is TZNYPSCGWBFABA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-11-5-6-15(23-11)14-10-22-8-7-19(14)9-12-3-2-4-13(16(12)18)17(20)21/h2-6,14H,7-10H2,1H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid?
2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid has a molecular weight of 335.79 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(3S)-3-(5-methylfuran-2-yl)morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 164636536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).