1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone

C19H21NO6 — CID 58335338

IUPAC1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone
SMILESCOc1c(OCCCc2ccccc2)c(O)c([N+](=O)[O-])c(C)c1C(C)=O
InChIInChI=1S/C19H21NO6/c1-12-15(13(2)21)18(25-3)19(17(22)16(12)20(23)24)26-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,22H,7,10-11H2,1-3H3
InChIKeyRUMPGAIKDAUDDE-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.83
Rot. Bonds8

About 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone

1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone (PubChem CID 58335338) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone
PubChem CID58335338
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone
SMILESCOc1c(OCCCc2ccccc2)c(O)c([N+](=O)[O-])c(C)c1C(C)=O
InChIInChI=1S/C19H21NO6/c1-12-15(13(2)21)18(25-3)19(17(22)16(12)20(23)24)26-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,22H,7,10-11H2,1-3H3
InChIKeyRUMPGAIKDAUDDE-UHFFFAOYSA-N
XLogP3.83
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone
CID 58335348
1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
CID 24995450
1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one
CID 11623825
1-methoxy-3-methyl-4-nitronaphthalene-2-carboxylic acid
CID 67739880
1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione
CID 3919311
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
N,N-dimethyl-3-phenylpropan-1-amine;nitric acid
CID 173132707
2-[(5-hydroxy-3-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]propanedioic acid
CID 134867651
1,3,5-trinitro-2-(4-phenylbutoxy)benzene
CID 175210852
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone
CID 21110562

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone (CID 58335338) is 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone is COc1c(OCCCc2ccccc2)c(O)c([N+](=O)[O-])c(C)c1C(C)=O.
What is the InChIKey of 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone?
The InChIKey is RUMPGAIKDAUDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-12-15(13(2)21)18(25-3)19(17(22)16(12)20(23)24)26-11-7-10-14-8-5-4-6-9-14/h4-6,8-9,22H,7,10-11H2,1-3H3.
What are the key properties of 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone?
1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone has a molecular weight of 359.38 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone is sourced from PubChem (CID 58335338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).