4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol

C23H22N2O5 — CID 73350755

IUPAC4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccc(O)cc3)[C@H]2C)ccc1O
InChIInChI=1S/C23H22N2O5/c1-13-21(15-8-11-19(27)20(12-15)30-2)17-4-3-5-18(25(28)29)23(17)24-22(13)14-6-9-16(26)10-7-14/h3-13,21-22,24,26-27H,1-2H3/t13-,21+,22-/m0/s1
InChIKeyFWNISRBOWNMTFS-QYDGOFIISA-N
MW406.44 g/mol
LogP4.95
Rot. Bonds4

About 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol

4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol (PubChem CID 73350755) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol
PubChem CID73350755
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccc(O)cc3)[C@H]2C)ccc1O
InChIInChI=1S/C23H22N2O5/c1-13-21(15-8-11-19(27)20(12-15)30-2)17-4-3-5-18(25(28)29)23(17)24-22(13)14-6-9-16(26)10-7-14/h3-13,21-22,24,26-27H,1-2H3/t13-,21+,22-/m0/s1
InChIKeyFWNISRBOWNMTFS-QYDGOFIISA-N
XLogP4.95
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol (CID 73350755) is 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol is COc1cc([C@@H]2c3cccc([N+](=O)[O-])c3N[C@H](c3ccc(O)cc3)[C@H]2C)ccc1O.
What is the InChIKey of 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol?
The InChIKey is FWNISRBOWNMTFS-QYDGOFIISA-N. The full InChI is InChI=1S/C23H22N2O5/c1-13-21(15-8-11-19(27)20(12-15)30-2)17-4-3-5-18(25(28)29)23(17)24-22(13)14-6-9-16(26)10-7-14/h3-13,21-22,24,26-27H,1-2H3/t13-,21+,22-/m0/s1.
What are the key properties of 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol?
4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol has a molecular weight of 406.44 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R)-2-(4-hydroxyphenyl)-3-methyl-8-nitro-1,2,3,4-tetrahydroquinolin-4-yl]-2-methoxyphenol is sourced from PubChem (CID 73350755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).