methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate

C19H20N2O4 — CID 10020139

IUPACmethyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
SMILESCOC(=O)CCCC/C=C(/c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIInChI=1S/C19H20N2O4/c1-25-19(22)8-4-2-3-7-18(16-6-5-13-20-14-16)15-9-11-17(12-10-15)21(23)24/h5-7,9-14H,2-4,8H2,1H3/b18-7-
InChIKeyQKDZYIFVDDSAST-WSVATBPTSA-N
MW340.38 g/mol
LogP4.15
Rot. Bonds8

About methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate

methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate (PubChem CID 10020139) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
PubChem CID10020139
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
SMILESCOC(=O)CCCC/C=C(/c1ccc([N+](=O)[O-])cc1)c1cccnc1
InChIInChI=1S/C19H20N2O4/c1-25-19(22)8-4-2-3-7-18(16-6-5-13-20-14-16)15-9-11-17(12-10-15)21(23)24/h5-7,9-14H,2-4,8H2,1H3/b18-7-
InChIKeyQKDZYIFVDDSAST-WSVATBPTSA-N
XLogP4.15
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 8,8-diphenyloct-7-enoate
CID 13104337
methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 10693063
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
(4-nitrophenyl) (2E,4Z)-5-(4-methoxyphenyl)-5-pyridin-3-ylpenta-2,4-dienoate
CID 14347452
methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate
CID 70069502
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
methyl 8-[(4-nitrophenyl)sulfonylamino]-7-pyridin-3-yloctanoate
CID 10478117
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417291

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate?
The IUPAC name of methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate (CID 10020139) is methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate.
What is the SMILES notation for methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate?
The canonical SMILES for methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate is COC(=O)CCCC/C=C(/c1ccc([N+](=O)[O-])cc1)c1cccnc1.
What is the InChIKey of methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate?
The InChIKey is QKDZYIFVDDSAST-WSVATBPTSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-19(22)8-4-2-3-7-18(16-6-5-13-20-14-16)15-9-11-17(12-10-15)21(23)24/h5-7,9-14H,2-4,8H2,1H3/b18-7-.
What are the key properties of methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate?
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate has a molecular weight of 340.38 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate is sourced from PubChem (CID 10020139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).