methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

C16H14ClNO4 — CID 24534717

IUPACmethyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)Nc2cccc(Cl)c2)oc1C
InChIInChI=1S/C16H14ClNO4/c1-10-14(16(20)21-2)9-13(22-10)6-7-15(19)18-12-5-3-4-11(17)8-12/h3-9H,1-2H3,(H,18,19)/b7-6+
InChIKeyLQIHZIBCTAMILZ-VOTSOKGWSA-N
MW319.74 g/mol
LogP3.68
Rot. Bonds4

About methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 24534717) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
PubChem CID24534717
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Namemethyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)Nc2cccc(Cl)c2)oc1C
InChIInChI=1S/C16H14ClNO4/c1-10-14(16(20)21-2)9-13(22-10)6-7-15(19)18-12-5-3-4-11(17)8-12/h3-9H,1-2H3,(H,18,19)/b7-6+
InChIKeyLQIHZIBCTAMILZ-VOTSOKGWSA-N
XLogP3.68
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17414145
3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17398738
methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24535186
methyl 5-[(E)-3-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylanilino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24559476
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate
CID 53457544
methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate
CID 24535146
(E)-N-(3-chlorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7789534
(E)-N-(3-chlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2665177
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (CID 24534717) is methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(/C=C/C(=O)Nc2cccc(Cl)c2)oc1C.
What is the InChIKey of methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The InChIKey is LQIHZIBCTAMILZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-10-14(16(20)21-2)9-13(22-10)6-7-15(19)18-12-5-3-4-11(17)8-12/h3-9H,1-2H3,(H,18,19)/b7-6+.
What are the key properties of methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 319.74 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 24534717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).