[3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea

C14H19ClN2O7 — CID 53463444

IUPAC[3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea
SMILESNC(=O)Nc1ccc(COC2OC(CO)C(O)C(O)C2O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O7/c15-8-3-7(17-14(16)22)2-1-6(8)5-23-13-12(21)11(20)10(19)9(4-18)24-13/h1-3,9-13,18-21H,4-5H2,(H3,16,17,22)
InChIKeyRNMMKORUALYGIX-UHFFFAOYSA-N
MW362.77 g/mol
LogP-0.85
Rot. Bonds5

About [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea

[3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea (PubChem CID 53463444) has the molecular formula C14H19ClN2O7 and a molecular weight of 362.77 g/mol. Its IUPAC name is [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea.

Molecular Properties

Compound Name[3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea
PubChem CID53463444
Molecular FormulaC14H19ClN2O7
Molecular Weight362.77 g/mol
Exact Mass362.09
IUPAC Name[3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea
SMILESNC(=O)Nc1ccc(COC2OC(CO)C(O)C(O)C2O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O7/c15-8-3-7(17-14(16)22)2-1-6(8)5-23-13-12(21)11(20)10(19)9(4-18)24-13/h1-3,9-13,18-21H,4-5H2,(H3,16,17,22)
InChIKeyRNMMKORUALYGIX-UHFFFAOYSA-N
XLogP-0.85
TPSA154.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.77
LogP ≤ 5-0.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea with MolForge

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Related Compounds

N-[(2S,3R,4R,5S,6S)-2-[(2,4-dichlorophenyl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11903210
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 142669810
5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furan-2-carboxylic acid
CID 18652371
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2,4-dimethoxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66960668
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2S,3S,4S,5S,6R)-2-(4-amino-2,6-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22941387
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
(2S,3S,4R,5R,6S)-2-[6-(2,4-dihydroxyphenyl)hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177484289
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea?
The IUPAC name of [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea (CID 53463444) is [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea.
What is the SMILES notation for [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea?
The canonical SMILES for [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea is NC(=O)Nc1ccc(COC2OC(CO)C(O)C(O)C2O)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea?
The InChIKey is RNMMKORUALYGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O7/c15-8-3-7(17-14(16)22)2-1-6(8)5-23-13-12(21)11(20)10(19)9(4-18)24-13/h1-3,9-13,18-21H,4-5H2,(H3,16,17,22).
What are the key properties of [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea?
[3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea has a molecular weight of 362.77 g/mol, XLogP of -0.85, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea is sourced from PubChem (CID 53463444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).