4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide

C21H24ClNO7 — CID 123806904

IUPAC4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccc(OC3OC(CO)C(O)C(O)C3(C)O)c2Cl)cc1
InChIInChI=1S/C21H24ClNO7/c1-21(28)18(26)17(25)15(10-24)30-20(21)29-14-5-3-4-13(16(14)22)11-6-8-12(9-7-11)19(27)23-2/h3-9,15,17-18,20,24-26,28H,10H2,1-2H3,(H,23,27)
InChIKeyOJSTVTHBPDQTKQ-UHFFFAOYSA-N
MW437.88 g/mol
LogP0.94
Rot. Bonds5

About 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide

4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide (PubChem CID 123806904) has the molecular formula C21H24ClNO7 and a molecular weight of 437.88 g/mol. Its IUPAC name is 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide
PubChem CID123806904
Molecular FormulaC21H24ClNO7
Molecular Weight437.88 g/mol
Exact Mass437.12
IUPAC Name4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccc(OC3OC(CO)C(O)C(O)C3(C)O)c2Cl)cc1
InChIInChI=1S/C21H24ClNO7/c1-21(28)18(26)17(25)15(10-24)30-20(21)29-14-5-3-4-13(16(14)22)11-6-8-12(9-7-11)19(27)23-2/h3-9,15,17-18,20,24-26,28H,10H2,1-2H3,(H,23,27)
InChIKeyOJSTVTHBPDQTKQ-UHFFFAOYSA-N
XLogP0.94
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide?
The IUPAC name of 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide (CID 123806904) is 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cccc(OC3OC(CO)C(O)C(O)C3(C)O)c2Cl)cc1.
What is the InChIKey of 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide?
The InChIKey is OJSTVTHBPDQTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO7/c1-21(28)18(26)17(25)15(10-24)30-20(21)29-14-5-3-4-13(16(14)22)11-6-8-12(9-7-11)19(27)23-2/h3-9,15,17-18,20,24-26,28H,10H2,1-2H3,(H,23,27).
What are the key properties of 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide?
4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide has a molecular weight of 437.88 g/mol, XLogP of 0.94, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 123806904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).