ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate

C14H13ClF2N2O5 — CID 142677162

IUPACethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)c1cc(F)c(F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H13ClF2N2O5/c1-4-24-14(21)8(6-18(2)3)13(20)7-5-9(16)11(17)12(10(7)15)19(22)23/h5-6H,4H2,1-3H3/b8-6+
InChIKeyDKEYOHYEQHGPMY-SOFGYWHQSA-N
MW362.72 g/mol
LogP2.72
Rot. Bonds6

About ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate

ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 142677162) has the molecular formula C14H13ClF2N2O5 and a molecular weight of 362.72 g/mol. Its IUPAC name is ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
PubChem CID142677162
Molecular FormulaC14H13ClF2N2O5
Molecular Weight362.72 g/mol
Exact Mass362.05
IUPAC Nameethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)c1cc(F)c(F)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H13ClF2N2O5/c1-4-24-14(21)8(6-18(2)3)13(20)7-5-9(16)11(17)12(10(7)15)19(22)23/h5-6H,4H2,1-3H3/b8-6+
InChIKeyDKEYOHYEQHGPMY-SOFGYWHQSA-N
XLogP2.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.72
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate (CID 142677162) is ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C/N(C)C)C(=O)c1cc(F)c(F)c([N+](=O)[O-])c1Cl.
What is the InChIKey of ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is DKEYOHYEQHGPMY-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H13ClF2N2O5/c1-4-24-14(21)8(6-18(2)3)13(20)7-5-9(16)11(17)12(10(7)15)19(22)23/h5-6H,4H2,1-3H3/b8-6+.
What are the key properties of ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 362.72 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 142677162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).