[3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone

C22H20N2O5 — CID 155386934

IUPAC[3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone
SMILESCOc1nc(C(=O)c2cccc(-c3cccc(CO)c3C)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O5/c1-13-15(12-25)6-4-7-16(13)17-8-5-9-18(14(17)2)21(26)19-10-11-20(24(27)28)22(23-19)29-3/h4-11,25H,12H2,1-3H3
InChIKeyIZPBPBVBDDIVCF-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.01
Rot. Bonds6

About [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone

[3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone (PubChem CID 155386934) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone
PubChem CID155386934
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone
SMILESCOc1nc(C(=O)c2cccc(-c3cccc(CO)c3C)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O5/c1-13-15(12-25)6-4-7-16(13)17-8-5-9-18(14(17)2)21(26)19-10-11-20(24(27)28)22(23-19)29-3/h4-11,25H,12H2,1-3H3
InChIKeyIZPBPBVBDDIVCF-UHFFFAOYSA-N
XLogP4.01
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
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 [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone?
The IUPAC name of [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone (CID 155386934) is [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone.
What is the SMILES notation for [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone?
The canonical SMILES for [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone is COc1nc(C(=O)c2cccc(-c3cccc(CO)c3C)c2C)ccc1[N+](=O)[O-].
What is the InChIKey of [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone?
The InChIKey is IZPBPBVBDDIVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-13-15(12-25)6-4-7-16(13)17-8-5-9-18(14(17)2)21(26)19-10-11-20(24(27)28)22(23-19)29-3/h4-11,25H,12H2,1-3H3.
What are the key properties of [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone?
[3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone has a molecular weight of 392.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(hydroxymethyl)-2-methylphenyl]-2-methylphenyl]-(6-methoxy-5-nitro-2-pyridinyl)methanone is sourced from PubChem (CID 155386934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).