methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate

C16H14ClNO4 — CID 53457544

IUPACmethyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C=Cc1ccc(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)
InChIKeyWBCVAVNLRBCOOQ-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.68
Rot. Bonds4

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

methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate (PubChem CID 53457544) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate
PubChem CID53457544
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Namemethyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C=Cc1ccc(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)
InChIKeyWBCVAVNLRBCOOQ-UHFFFAOYSA-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

4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 76884685
(E)-N-(3,5-dichlorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 923459
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3384334
N-(4,5-dimethoxy-2-methylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75618524
N-(2,5-dimethoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 712960
2,5-dichloro-N'-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]benzohydrazide
CID 26891412
(E)-N-(2,5-dimethoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 712961
N-(3-chloro-4-fluorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 896719
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
(E)-3-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 26582535
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3375069

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate (CID 53457544) is methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)C=Cc1ccc(C)o1.
What is the InChIKey of methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate?
The InChIKey is WBCVAVNLRBCOOQ-UHFFFAOYSA-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).
What are the key properties of methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate?
methyl 4-chloro-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]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-[3-(5-methylfuran-2-yl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 53457544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).