[4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate

C18H14ClNO5 — CID 46499462

IUPAC[4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2OC(=O)C(Cl)=C2Nc2ccccc2O)cc1
InChIInChI=1S/C18H14ClNO5/c1-10-6-8-11(9-7-10)16(22)24-18-15(14(19)17(23)25-18)20-12-4-2-3-5-13(12)21/h2-9,18,20-21H,1H3
InChIKeyHNUAMHMNCOXKAO-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.30
Rot. Bonds4

About [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate

[4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate (PubChem CID 46499462) has the molecular formula C18H14ClNO5 and a molecular weight of 359.77 g/mol. Its IUPAC name is [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate
PubChem CID46499462
Molecular FormulaC18H14ClNO5
Molecular Weight359.77 g/mol
Exact Mass359.06
IUPAC Name[4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2OC(=O)C(Cl)=C2Nc2ccccc2O)cc1
InChIInChI=1S/C18H14ClNO5/c1-10-6-8-11(9-7-10)16(22)24-18-15(14(19)17(23)25-18)20-12-4-2-3-5-13(12)21/h2-9,18,20-21H,1H3
InChIKeyHNUAMHMNCOXKAO-UHFFFAOYSA-N
XLogP3.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate
CID 7515448
[4-chloro-3-(2-methoxyanilino)-5-oxo-2H-furan-2-yl] benzoate
CID 46497891
(3-anilino-4-chloro-5-oxo-2H-furan-2-yl) 4-nitrobenzoate
CID 4153101
4-chloro-2-ethoxy-3-(2-methylanilino)-2H-furan-5-one
CID 12005154
[4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate
CID 143636371
[4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate
CID 46499665
4-chloro-3-(4-methylanilino)-2-phenacyl-2H-furan-5-one
CID 570352
[(2R)-4-chloro-3-(3-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate
CID 98120064
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
CID 144724305

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate?
The IUPAC name of [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate (CID 46499462) is [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate?
The canonical SMILES for [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2OC(=O)C(Cl)=C2Nc2ccccc2O)cc1.
What is the InChIKey of [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate?
The InChIKey is HNUAMHMNCOXKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5/c1-10-6-8-11(9-7-10)16(22)24-18-15(14(19)17(23)25-18)20-12-4-2-3-5-13(12)21/h2-9,18,20-21H,1H3.
What are the key properties of [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate?
[4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate has a molecular weight of 359.77 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 46499462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).