2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one

C19H20ClNO5 — CID 91242028

IUPAC2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one
SMILESO=C1CC(CO)OC(c2ccc(Cl)c(Cc3ccc(O)cc3)c2)C1NO
InChIInChI=1S/C19H20ClNO5/c20-16-6-3-12(8-13(16)7-11-1-4-14(23)5-2-11)19-18(21-25)17(24)9-15(10-22)26-19/h1-6,8,15,18-19,21-23,25H,7,9-10H2
InChIKeyYOFSBCUVDIIYAN-UHFFFAOYSA-N
MW377.82 g/mol
LogP2.38
Rot. Bonds5

About 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one

2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one (PubChem CID 91242028) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one
PubChem CID91242028
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one
SMILESO=C1CC(CO)OC(c2ccc(Cl)c(Cc3ccc(O)cc3)c2)C1NO
InChIInChI=1S/C19H20ClNO5/c20-16-6-3-12(8-13(16)7-11-1-4-14(23)5-2-11)19-18(21-25)17(24)9-15(10-22)26-19/h1-6,8,15,18-19,21-23,25H,7,9-10H2
InChIKeyYOFSBCUVDIIYAN-UHFFFAOYSA-N
XLogP2.38
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178469
2-[4-chloro-3-[(1-methylindol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123369809
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239079
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-hydroxyoxan-2-yl]methyl acetate
CID 146686588
[(2S,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 90453457
(2S,3R)-2-[4-chloro-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]-4,6-bis(hydroxymethyl)oxan-3-ol
CID 163761528
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4S,6S)-2-[4-chloro-3-[[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 126607090
3-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]imidazolidine-2,4-dione
CID 53468416
2-[4-chloro-3-[(4-chlorophenyl)methyl]phenyl]-5,5-difluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 70986868

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one?
The IUPAC name of 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one (CID 91242028) is 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one.
What is the SMILES notation for 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one?
The canonical SMILES for 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one is O=C1CC(CO)OC(c2ccc(Cl)c(Cc3ccc(O)cc3)c2)C1NO.
What is the InChIKey of 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one?
The InChIKey is YOFSBCUVDIIYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c20-16-6-3-12(8-13(16)7-11-1-4-14(23)5-2-11)19-18(21-25)17(24)9-15(10-22)26-19/h1-6,8,15,18-19,21-23,25H,7,9-10H2.
What are the key properties of 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one?
2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one has a molecular weight of 377.82 g/mol, XLogP of 2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one is sourced from PubChem (CID 91242028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).