[4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate

C21H21NO10 — CID 69383457

IUPAC[4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate
SMILESCOc1cc(/C=C(/O)C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccccc1O
InChIInChI=1S/C21H21NO10/c1-29-19-13-14(12-17(24)21(26)30-10-4-5-11-31-22(27)28)8-9-18(19)32-20(25)15-6-2-3-7-16(15)23/h2-3,6-9,12-13,23-24H,4-5,10-11H2,1H3/b17-12+
InChIKeyZAJFRVOQCPEGLY-SFQUDFHCSA-N
MW447.40 g/mol
LogP3.05
Rot. Bonds11

About [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate

[4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate (PubChem CID 69383457) has the molecular formula C21H21NO10 and a molecular weight of 447.40 g/mol. Its IUPAC name is [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate
PubChem CID69383457
Molecular FormulaC21H21NO10
Molecular Weight447.40 g/mol
Exact Mass447.12
IUPAC Name[4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate
SMILESCOc1cc(/C=C(/O)C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccccc1O
InChIInChI=1S/C21H21NO10/c1-29-19-13-14(12-17(24)21(26)30-10-4-5-11-31-22(27)28)8-9-18(19)32-20(25)15-6-2-3-7-16(15)23/h2-3,6-9,12-13,23-24H,4-5,10-11H2,1H3/b17-12+
InChIKeyZAJFRVOQCPEGLY-SFQUDFHCSA-N
XLogP3.05
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methoxy-4-[3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 5-amino-2-hydroxybenzoate
CID 85041314
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[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
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CID 68925882
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
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CID 73320084
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[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
[2-methoxy-4-[(E)-3-(5-nitrooxypentoxy)-3-oxoprop-1-enyl]phenyl] 2-[1-(2-morpholin-4-ylacetyl)oxypentyl]benzoate;hydrochloride
CID 54671815
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate?
The IUPAC name of [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate (CID 69383457) is [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate.
What is the SMILES notation for [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate?
The canonical SMILES for [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate is COc1cc(/C=C(/O)C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccccc1O.
What is the InChIKey of [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate?
The InChIKey is ZAJFRVOQCPEGLY-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H21NO10/c1-29-19-13-14(12-17(24)21(26)30-10-4-5-11-31-22(27)28)8-9-18(19)32-20(25)15-6-2-3-7-16(15)23/h2-3,6-9,12-13,23-24H,4-5,10-11H2,1H3/b17-12+.
What are the key properties of [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate?
[4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate has a molecular weight of 447.40 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate is sourced from PubChem (CID 69383457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).