2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol

C20H22ClNO6 — CID 173047425

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(C3OC(=NO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C20H22ClNO6/c1-2-27-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)21)19-17(24)16(23)18(25)20(22-26)28-19/h3-8,10,16-19,23-26H,2,9H2,1H3
InChIKeySRARBFGCMPBDLS-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.27
Rot. Bonds5

About 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol (PubChem CID 173047425) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
PubChem CID173047425
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(C3OC(=NO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C20H22ClNO6/c1-2-27-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)21)19-17(24)16(23)18(25)20(22-26)28-19/h3-8,10,16-19,23-26H,2,9H2,1H3
InChIKeySRARBFGCMPBDLS-UHFFFAOYSA-N
XLogP2.27
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5S,6Z)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 58592575
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(furan-2-ylmethylidene)oxane-3,4,5-triol
CID 91527050
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(2R,3S,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxy-2-methyloxane-3,4-diol
CID 67891754
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol (CID 173047425) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol is CCOc1ccc(Cc2cc(C3OC(=NO)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol?
The InChIKey is SRARBFGCMPBDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-2-27-14-6-3-11(4-7-14)9-13-10-12(5-8-15(13)21)19-17(24)16(23)18(25)20(22-26)28-19/h3-8,10,16-19,23-26H,2,9H2,1H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol?
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol has a molecular weight of 407.85 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxyiminooxane-3,4,5-triol is sourced from PubChem (CID 173047425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).