dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate

C18H17NO7 — CID 150156401

IUPACdimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(-c2ccccc2)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C18H17NO7/c1-24-16-12(11-7-5-4-6-8-11)9-10-13(15(16)19(22)23)14(17(20)25-2)18(21)26-3/h4-10,14H,1-3H3
InChIKeyFGICXJSKBDQBGI-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.70
Rot. Bonds6

About dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate

dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate (PubChem CID 150156401) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate
PubChem CID150156401
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Namedimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc(-c2ccccc2)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C18H17NO7/c1-24-16-12(11-7-5-4-6-8-11)9-10-13(15(16)19(22)23)14(17(20)25-2)18(21)26-3/h4-10,14H,1-3H3
InChIKeyFGICXJSKBDQBGI-UHFFFAOYSA-N
XLogP2.70
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid
CID 70196705
2,3-dimethoxy-4-phenylbenzoic acid
CID 22633208
2,3-dimethoxy-4-phenylbenzoyl chloride
CID 18351428
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
2,6-dimethoxy-3-phenylbenzoyl chloride
CID 141166869
2,6-dimethoxy-3-phenylbenzamide
CID 68897697
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate
CID 18763577
2-chloro-3-nitro-4-phenylbenzamide
CID 141121877
dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
CID 6710418
dimethyl 2-(2-ethynylphenyl)propanedioate
CID 101493084

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate?
The IUPAC name of dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate (CID 150156401) is dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccc(-c2ccccc2)c(OC)c1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate?
The InChIKey is FGICXJSKBDQBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c1-24-16-12(11-7-5-4-6-8-11)9-10-13(15(16)19(22)23)14(17(20)25-2)18(21)26-3/h4-10,14H,1-3H3.
What are the key properties of dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate?
dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate has a molecular weight of 359.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methoxy-2-nitro-4-phenylphenyl)propanedioate is sourced from PubChem (CID 150156401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).