ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate

C18H17NO5 — CID 177429908

IUPACethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-c1ccc(OC)cc1
InChIInChI=1S/C18H17NO5/c1-3-24-18(20)11-6-14-12-15(19(21)22)7-10-17(14)13-4-8-16(23-2)9-5-13/h4-12H,3H2,1-2H3/b11-6+
InChIKeyKKDCOUJYCYCHDF-IZZDOVSWSA-N
MW327.34 g/mol
LogP3.85
Rot. Bonds6

About ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate

ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate (PubChem CID 177429908) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
PubChem CID177429908
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Nameethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-c1ccc(OC)cc1
InChIInChI=1S/C18H17NO5/c1-3-24-18(20)11-6-14-12-15(19(21)22)7-10-17(14)13-4-8-16(23-2)9-5-13/h4-12H,3H2,1-2H3/b11-6+
InChIKeyKKDCOUJYCYCHDF-IZZDOVSWSA-N
XLogP3.85
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
CID 101198213
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229
ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342940
ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342690
ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
CID 114193746
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
CID 54101415
N-[2-(4-methoxyphenyl)-5-nitrophenyl]acetamide
CID 102103939
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate (CID 177429908) is ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate?
The InChIKey is KKDCOUJYCYCHDF-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H17NO5/c1-3-24-18(20)11-6-14-12-15(19(21)22)7-10-17(14)13-4-8-16(23-2)9-5-13/h4-12H,3H2,1-2H3/b11-6+.
What are the key properties of ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate?
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate has a molecular weight of 327.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 177429908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).