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

C20H22ClNO7 — CID 71074366

IUPAC3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(Cl)c2)c1
InChIInChI=1S/C20H22ClNO7/c1-22-19(27)12-4-2-3-10(7-12)11-5-6-14(13(21)8-11)28-20-18(26)17(25)16(24)15(9-23)29-20/h2-8,15-18,20,23-26H,9H2,1H3,(H,22,27)/t15-,16-,17-,18-,20+/m1/s1
InChIKeyDUCIZBPRHAYUHV-VBEQINLCSA-N
MW423.85 g/mol
LogP0.55
Rot. Bonds5

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

3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide (PubChem CID 71074366) has the molecular formula C20H22ClNO7 and a molecular weight of 423.85 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
PubChem CID71074366
Molecular FormulaC20H22ClNO7
Molecular Weight423.85 g/mol
Exact Mass423.11
IUPAC Name3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(Cl)c2)c1
InChIInChI=1S/C20H22ClNO7/c1-22-19(27)12-4-2-3-10(7-12)11-5-6-14(13(21)8-11)28-20-18(26)17(25)16(24)15(9-23)29-20/h2-8,15-18,20,23-26H,9H2,1H3,(H,22,27)/t15-,16-,17-,18-,20+/m1/s1
InChIKeyDUCIZBPRHAYUHV-VBEQINLCSA-N
XLogP0.55
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-chloro-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 71074061
3-[3-ethyl-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 134423115
3-[3-cyano-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide
CID 130469426
1-N,3-N-dimethyl-5-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 71099149
4-[3-chloro-4-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 118180536
1-N,3-N-dimethyl-5-[3-(trifluoromethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzene-1,3-dicarboxamide
CID 57413591
methyl 3-[3-(trifluoromethyl)-4-[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71074578
3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
CID 71074312
N-(2-hydroxyethyl)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzamide
CID 71074179
N-methyl-3-[3-methyl-4-[3,4,5-trihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxyphenyl]benzamide
CID 123986394
methyl 4-[3,5-dichloro-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67255706
methyl 4-[3,5-dichloro-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 70933925

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The IUPAC name of 3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide (CID 71074366) is 3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The canonical SMILES for 3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(Cl)c2)c1.
What is the InChIKey of 3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
The InChIKey is DUCIZBPRHAYUHV-VBEQINLCSA-N. The full InChI is InChI=1S/C20H22ClNO7/c1-22-19(27)12-4-2-3-10(7-12)11-5-6-14(13(21)8-11)28-20-18(26)17(25)16(24)15(9-23)29-20/h2-8,15-18,20,23-26H,9H2,1H3,(H,22,27)/t15-,16-,17-,18-,20+/m1/s1.
What are the key properties of 3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide?
3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide has a molecular weight of 423.85 g/mol, XLogP of 0.55, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-methylbenzamide is sourced from PubChem (CID 71074366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).