1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate

C19H17NO6 — CID 89171427

IUPAC1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
SMILESCc1ccc(OC(=O)C/C=C/CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H17NO6/c1-14-6-10-16(11-7-14)25-18(21)4-2-3-5-19(22)26-17-12-8-15(9-13-17)20(23)24/h2-3,6-13H,4-5H2,1H3/b3-2+
InChIKeyRTIPEVOTDWPCGO-NSCUHMNNSA-N
MW355.35 g/mol
LogP3.75
Rot. Bonds7

About 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate

1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate (PubChem CID 89171427) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate.

Molecular Properties

Compound Name1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
PubChem CID89171427
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
SMILESCc1ccc(OC(=O)C/C=C/CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H17NO6/c1-14-6-10-16(11-7-14)25-18(21)4-2-3-5-19(22)26-17-12-8-15(9-13-17)20(23)24/h2-3,6-13H,4-5H2,1H3/b3-2+
InChIKeyRTIPEVOTDWPCGO-NSCUHMNNSA-N
XLogP3.75
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

CID 174317395
CID 174317395
(4-nitrophenyl) hexacosanoate
CID 10907416
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(4-nitrophenyl) (3E)-6,6-bis(4-chlorophenyl)hexa-3,5-dienoate
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(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
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CID 150333476
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
ethanol;1-methyl-4-nitrobenzene
CID 91088173
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
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CID 174946488
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CID 131862790

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate?
The IUPAC name of 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate (CID 89171427) is 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate.
What is the SMILES notation for 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate?
The canonical SMILES for 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate is Cc1ccc(OC(=O)C/C=C/CC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate?
The InChIKey is RTIPEVOTDWPCGO-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H17NO6/c1-14-6-10-16(11-7-14)25-18(21)4-2-3-5-19(22)26-17-12-8-15(9-13-17)20(23)24/h2-3,6-13H,4-5H2,1H3/b3-2+.
What are the key properties of 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate?
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate has a molecular weight of 355.35 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate is sourced from PubChem (CID 89171427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).