ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate

C14H13ClN2O8 — CID 88680250

IUPACethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O8/c1-3-24-7-9(14(19)25-4-2)13(18)8-5-10(15)12(17(22)23)6-11(8)16(20)21/h5-7H,3-4H2,1-2H3
InChIKeyFITNXCCBSPTJIH-UHFFFAOYSA-N
MW372.72 g/mol
LogP2.82
Rot. Bonds8

About ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate

ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate (PubChem CID 88680250) has the molecular formula C14H13ClN2O8 and a molecular weight of 372.72 g/mol. Its IUPAC name is ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate
PubChem CID88680250
Molecular FormulaC14H13ClN2O8
Molecular Weight372.72 g/mol
Exact Mass372.04
IUPAC Nameethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O8/c1-3-24-7-9(14(19)25-4-2)13(18)8-5-10(15)12(17(22)23)6-11(8)16(20)21/h5-7H,3-4H2,1-2H3
InChIKeyFITNXCCBSPTJIH-UHFFFAOYSA-N
XLogP2.82
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

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Related Compounds

ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate
CID 18973152
diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
CID 135538558
4-[(2Z)-2-(ethoxymethylidene)-3-oxobutanoyl]-3-nitrobenzonitrile
CID 67601424
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3-methylbenzoyl)prop-2-enoate
CID 14052573
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl 2-(2-amino-3,4-dichloro-6-nitrophenyl)-2-oxoacetate
CID 19990414
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate (CID 88680250) is ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate is CCOC=C(C(=O)OCC)C(=O)c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate?
The InChIKey is FITNXCCBSPTJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O8/c1-3-24-7-9(14(19)25-4-2)13(18)8-5-10(15)12(17(22)23)6-11(8)16(20)21/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate?
ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate has a molecular weight of 372.72 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate is sourced from PubChem (CID 88680250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).