ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate

C19H19NO6 — CID 139724453

IUPACethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1c(C)ccc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H19NO6/c1-3-25-19(22)16(21)11-15-13(2)9-10-17(18(15)20(23)24)26-12-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3
InChIKeyYCVIPZRDJYBSDT-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.16
Rot. Bonds8

About ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate

ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate (PubChem CID 139724453) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate
PubChem CID139724453
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Nameethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1c(C)ccc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H19NO6/c1-3-25-19(22)16(21)11-15-13(2)9-10-17(18(15)20(23)24)26-12-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3
InChIKeyYCVIPZRDJYBSDT-UHFFFAOYSA-N
XLogP3.16
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 21194600
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
CID 117480834
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
1-O-ethyl 2-O-(2-nitro-5-phenylmethoxyphenyl) oxalate
CID 11725097
1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
CID 91863246
2,3-difluoro-1-methyl-4-phenylmethoxybenzene
CID 57470603
ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
CID 164853346
ethyl 4-[2-(4-nitrophenoxy)-4,6-bis(phenylmethoxy)phenyl]-2,4-dioxobutanoate
CID 66758581
2-(2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 14519888
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate (CID 139724453) is ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1c(C)ccc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate?
The InChIKey is YCVIPZRDJYBSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-3-25-19(22)16(21)11-15-13(2)9-10-17(18(15)20(23)24)26-12-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate?
ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate has a molecular weight of 357.36 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate is sourced from PubChem (CID 139724453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).