2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid

C19H15NO10 — CID 73320084

IUPAC2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid
SMILESCOc1cc(C=CC(=O)Oc2ccccc2C(=O)O)ccc1OC(=O)CO[N+](=O)[O-]
InChIInChI=1S/C19H15NO10/c1-27-16-10-12(6-8-15(16)30-18(22)11-28-20(25)26)7-9-17(21)29-14-5-3-2-4-13(14)19(23)24/h2-10H,11H2,1H3,(H,23,24)
InChIKeySZWKUSVKLWRISW-UHFFFAOYSA-N
MW417.33 g/mol
LogP2.13
Rot. Bonds9

About 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid

2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid (PubChem CID 73320084) has the molecular formula C19H15NO10 and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid
PubChem CID73320084
Molecular FormulaC19H15NO10
Molecular Weight417.33 g/mol
Exact Mass417.07
IUPAC Name2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid
SMILESCOc1cc(C=CC(=O)Oc2ccccc2C(=O)O)ccc1OC(=O)CO[N+](=O)[O-]
InChIInChI=1S/C19H15NO10/c1-27-16-10-12(6-8-15(16)30-18(22)11-28-20(25)26)7-9-17(21)29-14-5-3-2-4-13(14)19(23)24/h2-10H,11H2,1H3,(H,23,24)
InChIKeySZWKUSVKLWRISW-UHFFFAOYSA-N
XLogP2.13
TPSA151.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-methoxy-4-(2-nitroethenyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 724692
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175246
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19177569
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39114453
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(2-methylphenoxy)acetate
CID 23996757

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid?
The IUPAC name of 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid (CID 73320084) is 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid.
What is the SMILES notation for 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid?
The canonical SMILES for 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid is COc1cc(C=CC(=O)Oc2ccccc2C(=O)O)ccc1OC(=O)CO[N+](=O)[O-].
What is the InChIKey of 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid?
The InChIKey is SZWKUSVKLWRISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO10/c1-27-16-10-12(6-8-15(16)30-18(22)11-28-20(25)26)7-9-17(21)29-14-5-3-2-4-13(14)19(23)24/h2-10H,11H2,1H3,(H,23,24).
What are the key properties of 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid?
2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid has a molecular weight of 417.33 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid is sourced from PubChem (CID 73320084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).