methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate

C16H14ClNO4 — CID 2146469

IUPACmethyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C16H14ClNO4/c1-10-3-5-12(22-10)6-8-15(19)18-14-9-11(17)4-7-13(14)16(20)21-2/h3-9H,1-2H3,(H,18,19)/b8-6+
InChIKeyWBCVAVNLRBCOOQ-SOFGYWHQSA-N
MW319.74 g/mol
LogP3.68
Rot. Bonds4

About methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate

methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 2146469) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID2146469
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Namemethyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C16H14ClNO4/c1-10-3-5-12(22-10)6-8-15(19)18-14-9-11(17)4-7-13(14)16(20)21-2/h3-9H,1-2H3,(H,18,19)/b8-6+
InChIKeyWBCVAVNLRBCOOQ-SOFGYWHQSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate (CID 2146469) is methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccc(C)o1.
What is the InChIKey of methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is WBCVAVNLRBCOOQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-10-3-5-12(22-10)6-8-15(19)18-14-9-11(17)4-7-13(14)16(20)21-2/h3-9H,1-2H3,(H,18,19)/b8-6+.
What are the key properties of methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
methyl 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate 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 4-chloro-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2146469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).