[6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol

C17H11ClF3NO6 — CID 142820848

IUPAC[6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol
SMILESO=[N+]([O-])c1ccc(Oc2cc3c(cc2Cl)C=C(C(O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C17H11ClF3NO6/c18-12-6-8-5-11(16(23)24)15(17(19,20)21)28-13(8)7-14(12)27-10-3-1-9(2-4-10)22(25)26/h1-7,15-16,23-24H
InChIKeyVOFUITYXAPSEEE-UHFFFAOYSA-N
MW417.72 g/mol
LogP4.06
Rot. Bonds4

About [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol

[6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol (PubChem CID 142820848) has the molecular formula C17H11ClF3NO6 and a molecular weight of 417.72 g/mol. Its IUPAC name is [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol.

Molecular Properties

Compound Name[6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol
PubChem CID142820848
Molecular FormulaC17H11ClF3NO6
Molecular Weight417.72 g/mol
Exact Mass417.02
IUPAC Name[6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol
SMILESO=[N+]([O-])c1ccc(Oc2cc3c(cc2Cl)C=C(C(O)O)C(C(F)(F)F)O3)cc1
InChIInChI=1S/C17H11ClF3NO6/c18-12-6-8-5-11(16(23)24)15(17(19,20)21)28-13(8)7-14(12)27-10-3-1-9(2-4-10)22(25)26/h1-7,15-16,23-24H
InChIKeyVOFUITYXAPSEEE-UHFFFAOYSA-N
XLogP4.06
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934594
7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934550
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-2,2,2-trifluoroethanone
CID 20519127
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268
7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11317698
7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11282763
3-chloro-4-(4-nitrophenoxy)benzenesulfonyl chloride
CID 12505133
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
2-(4-chlorophenoxy)-5-nitrophenol
CID 150663089
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
CID 69143330
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604

Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol?
The IUPAC name of [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol (CID 142820848) is [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol.
What is the SMILES notation for [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol?
The canonical SMILES for [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol is O=[N+]([O-])c1ccc(Oc2cc3c(cc2Cl)C=C(C(O)O)C(C(F)(F)F)O3)cc1.
What is the InChIKey of [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol?
The InChIKey is VOFUITYXAPSEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3NO6/c18-12-6-8-5-11(16(23)24)15(17(19,20)21)28-13(8)7-14(12)27-10-3-1-9(2-4-10)22(25)26/h1-7,15-16,23-24H.
What are the key properties of [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol?
[6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol has a molecular weight of 417.72 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol is sourced from PubChem (CID 142820848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).