[(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate

C19H14N2O7 — CID 101092690

IUPAC[(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate
SMILESCOc1ccc(C#C/C=C/COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H14N2O7/c1-27-18-8-6-14(7-9-18)5-3-2-4-10-28-19(22)15-11-16(20(23)24)13-17(12-15)21(25)26/h2,4,6-9,11-13H,10H2,1H3/b4-2+
InChIKeyJQJWSPRWPLPYBG-DUXPYHPUSA-N
MW382.33 g/mol
LogP3.28
Rot. Bonds6

About [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate

[(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate (PubChem CID 101092690) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate
PubChem CID101092690
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name[(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate
SMILESCOc1ccc(C#C/C=C/COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H14N2O7/c1-27-18-8-6-14(7-9-18)5-3-2-4-10-28-19(22)15-11-16(20(23)24)13-17(12-15)21(25)26/h2,4,6-9,11-13H,10H2,1H3/b4-2+
InChIKeyJQJWSPRWPLPYBG-DUXPYHPUSA-N
XLogP3.28
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2662406
1-methoxy-4-[(Z)-5-phenoxypent-3-en-1-ynyl]benzene
CID 102460200
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
prop-2-enyl 3-methyl-5-nitrobenzoate
CID 22168557
(4-methoxyphenyl) 3-(4-nitrophenyl)prop-2-ynoate
CID 154710639
[(1S,2S,4R)-2-(4-methoxyphenoxy)-4-methylcyclohexyl] 3,5-dinitrobenzoate
CID 101199080
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809
[(1R,2R)-2-(7-methoxynaphthalen-2-yl)oxycyclohexyl] 3,5-dinitrobenzoate
CID 11113382
1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54570199
chloro 3-methoxy-5-nitrobenzoate
CID 140756231
[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
CID 44514622
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate?
The IUPAC name of [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate (CID 101092690) is [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate?
The canonical SMILES for [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate is COc1ccc(C#C/C=C/COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate?
The InChIKey is JQJWSPRWPLPYBG-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H14N2O7/c1-27-18-8-6-14(7-9-18)5-3-2-4-10-28-19(22)15-11-16(20(23)24)13-17(12-15)21(25)26/h2,4,6-9,11-13H,10H2,1H3/b4-2+.
What are the key properties of [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate?
[(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate has a molecular weight of 382.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(4-methoxyphenyl)pent-2-en-4-ynyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 101092690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).