methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate

C19H16N2O6 — CID 122397611

IUPACmethyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate
SMILESC=C(C/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C19H16N2O6/c1-13(19(22)27-2)11-16(15-5-9-18(10-6-15)21(25)26)12-14-3-7-17(8-4-14)20(23)24/h3-10,12H,1,11H2,2H3/b16-12-
InChIKeyJZAHVYKGTJEWBE-VBKFSLOCSA-N
MW368.35 g/mol
LogP4.16
Rot. Bonds7

About methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate

methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate (PubChem CID 122397611) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate
PubChem CID122397611
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Namemethyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate
SMILESC=C(C/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C19H16N2O6/c1-13(19(22)27-2)11-16(15-5-9-18(10-6-15)21(25)26)12-14-3-7-17(8-4-14)20(23)24/h3-10,12H,1,11H2,2H3/b16-12-
InChIKeyJZAHVYKGTJEWBE-VBKFSLOCSA-N
XLogP4.16
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 2909872
methyl 2-imino-2-(4-nitrophenyl)acetate
CID 130389033
methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 102435733
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
CID 68807753
methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 158427747
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
propan-2-yl (2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 11747843
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate?
The IUPAC name of methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate (CID 122397611) is methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate.
What is the SMILES notation for methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate?
The canonical SMILES for methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate is C=C(C/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate?
The InChIKey is JZAHVYKGTJEWBE-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-13(19(22)27-2)11-16(15-5-9-18(10-6-15)21(25)26)12-14-3-7-17(8-4-14)20(23)24/h3-10,12H,1,11H2,2H3/b16-12-.
What are the key properties of methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate?
methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate has a molecular weight of 368.35 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methylidene-4,5-bis(4-nitrophenyl)pent-4-enoate is sourced from PubChem (CID 122397611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).