2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol

C42H36N4O12 — CID 157227084

IUPAC2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc(C2CC(O)c3cc(Oc4ccc([N+](=O)[O-])cn4)ccc3O2)cc1.COc1ccc(C2CC(O)c3cc(Oc4ccc([N+](=O)[O-])cn4)ccc3O2)cc1
InChIInChI=1S/2C21H18N2O6/c2*1-27-15-5-2-13(3-6-15)20-11-18(24)17-10-16(7-8-19(17)29-20)28-21-9-4-14(12-22-21)23(25)26/h2*2-10,12,18,20,24H,11H2,1H3
InChIKeyATQYQUZWKSWVHZ-UHFFFAOYSA-N
MW788.77 g/mol
LogP8.70
Rot. Bonds10

About 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol

2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 157227084) has the molecular formula C42H36N4O12 and a molecular weight of 788.77 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol
PubChem CID157227084
Molecular FormulaC42H36N4O12
Molecular Weight788.77 g/mol
Exact Mass788.23
IUPAC Name2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc(C2CC(O)c3cc(Oc4ccc([N+](=O)[O-])cn4)ccc3O2)cc1.COc1ccc(C2CC(O)c3cc(Oc4ccc([N+](=O)[O-])cn4)ccc3O2)cc1
InChIInChI=1S/2C21H18N2O6/c2*1-27-15-5-2-13(3-6-15)20-11-18(24)17-10-16(7-8-19(17)29-20)28-21-9-4-14(12-22-21)23(25)26/h2*2-10,12,18,20,24H,11H2,1H3
InChIKeyATQYQUZWKSWVHZ-UHFFFAOYSA-N
XLogP8.70
TPSA207.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.77
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104951026
(4S)-6-methoxy-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104950762
(4R)-2-(3-chloro-4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104951010
6-[[2-[3-[(5-nitro-2-pyridinyl)oxy]phenyl]-3,4-dihydro-2H-chromen-6-yl]oxy]pyridine-2-carboxamide
CID 173129786
(4R)-2-(3-chloro-4-fluorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104950909
2-[4-[(3-methoxyphenyl)methoxy]phenoxy]-5-nitropyridine
CID 67576981
5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
6-methoxy-2-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114715380
(4S)-6-chloro-2-(4-ethoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104948971
2-[1-(4-methoxyphenyl)ethoxy]-5-nitropyridine
CID 175518370
(4S)-7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 104948683
2-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114715443

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol (CID 157227084) is 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol is COc1ccc(C2CC(O)c3cc(Oc4ccc([N+](=O)[O-])cn4)ccc3O2)cc1.COc1ccc(C2CC(O)c3cc(Oc4ccc([N+](=O)[O-])cn4)ccc3O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is ATQYQUZWKSWVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18N2O6/c2*1-27-15-5-2-13(3-6-15)20-11-18(24)17-10-16(7-8-19(17)29-20)28-21-9-4-14(12-22-21)23(25)26/h2*2-10,12,18,20,24H,11H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol?
2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 788.77 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-[(5-nitro-2-pyridinyl)oxy]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 157227084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).