ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate

C18H15NO6 — CID 46176846

IUPACethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1O
InChIInChI=1S/C18H15NO6/c1-2-25-18(22)15(17(21)14-5-3-4-6-16(14)20)11-12-7-9-13(10-8-12)19(23)24/h3-11,20H,2H2,1H3/b15-11+
InChIKeyXNRDXTYJUVVDSE-RVDMUPIBSA-N
MW341.32 g/mol
LogP3.13
Rot. Bonds6

About ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate

ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 46176846) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID46176846
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Nameethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1O
InChIInChI=1S/C18H15NO6/c1-2-25-18(22)15(17(21)14-5-3-4-6-16(14)20)11-12-7-9-13(10-8-12)19(23)24/h3-11,20H,2H2,1H3/b15-11+
InChIKeyXNRDXTYJUVVDSE-RVDMUPIBSA-N
XLogP3.13
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

1-(2-hydroxyphenyl)-2-[(4-nitrophenyl)methylidene]hexan-1-one
CID 74426794
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
CID 53243291
CID 53243291
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate (CID 46176846) is ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1O.
What is the InChIKey of ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is XNRDXTYJUVVDSE-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H15NO6/c1-2-25-18(22)15(17(21)14-5-3-4-6-16(14)20)11-12-7-9-13(10-8-12)19(23)24/h3-11,20H,2H2,1H3/b15-11+.
What are the key properties of ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate?
ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 341.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 46176846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).