[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate

C18H15NO7 — CID 36827910

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C18H15NO7/c1-24-16-11-12(8-10-17(20)25-2)7-9-15(16)26-18(21)13-5-3-4-6-14(13)19(22)23/h3-11H,1-2H3/b10-8+
InChIKeyPZIYFFGQUYYVKO-CSKARUKUSA-N
MW357.32 g/mol
LogP3.01
Rot. Bonds6

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate (PubChem CID 36827910) has the molecular formula C18H15NO7 and a molecular weight of 357.32 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
PubChem CID36827910
Molecular FormulaC18H15NO7
Molecular Weight357.32 g/mol
Exact Mass357.08
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C18H15NO7/c1-24-16-11-12(8-10-17(20)25-2)7-9-15(16)26-18(21)13-5-3-4-6-14(13)19(22)23/h3-11H,1-2H3/b10-8+
InChIKeyPZIYFFGQUYYVKO-CSKARUKUSA-N
XLogP3.01
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[4-[[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 5090384
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689888
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 23962809
2-[2-methoxy-4-[(E)-3-(2-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19562713
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
CID 36928018

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate (CID 36827910) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate is COC(=O)/C=C/c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
The InChIKey is PZIYFFGQUYYVKO-CSKARUKUSA-N. The full InChI is InChI=1S/C18H15NO7/c1-24-16-11-12(8-10-17(20)25-2)7-9-15(16)26-18(21)13-5-3-4-6-14(13)19(22)23/h3-11H,1-2H3/b10-8+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate has a molecular weight of 357.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate is sourced from PubChem (CID 36827910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).