[5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate

C17H14ClNO6 — CID 123420434

IUPAC[5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(n2c(O)ccc2O)OC(C)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H14ClNO6/c1-9(20)24-14-15(23)17(2,10-3-5-11(18)6-4-10)25-16(14)19-12(21)7-8-13(19)22/h3-8,21-22H,1-2H3
InChIKeyJCVPZKZCBNUUTR-UHFFFAOYSA-N
MW363.75 g/mol
LogP2.76
Rot. Bonds3

About [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate

[5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 123420434) has the molecular formula C17H14ClNO6 and a molecular weight of 363.75 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID123420434
Molecular FormulaC17H14ClNO6
Molecular Weight363.75 g/mol
Exact Mass363.05
IUPAC Name[5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(n2c(O)ccc2O)OC(C)(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C17H14ClNO6/c1-9(20)24-14-15(23)17(2,10-3-5-11(18)6-4-10)25-16(14)19-12(21)7-8-13(19)22/h3-8,21-22H,1-2H3
InChIKeyJCVPZKZCBNUUTR-UHFFFAOYSA-N
XLogP2.76
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834109
[5-methyl-4-oxo-2-(2-oxopyrrolidin-1-yl)-5-pyridin-4-ylfuran-3-yl] acetate
CID 140834002
[5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834378
[5-(4-chlorophenyl)-5-methyl-4-oxofuran-2-yl] hydrogen carbonate
CID 70558652
[2-benzamido-5-(3-chlorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834057
[5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834404
[2-(benzenesulfonamido)-5-methyl-4-oxo-5-phenylfuran-3-yl] acetate
CID 140833803
[2-(3-bromopropylsulfonylamino)-5-(3-chloro-4-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834097
[2-[ethylsulfonyl(methyl)amino]-5-(4-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 175463079
[5-(3,5-dichlorophenyl)-2-[ethylsulfonyl(methyl)amino]-5-methyl-4-oxofuran-3-yl] acetate
CID 174753587
[2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834024
[5-(2,5-dichlorophenyl)-2-(methanesulfonamido)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833655

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (CID 123420434) is [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(n2c(O)ccc2O)OC(C)(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is JCVPZKZCBNUUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO6/c1-9(20)24-14-15(23)17(2,10-3-5-11(18)6-4-10)25-16(14)19-12(21)7-8-13(19)22/h3-8,21-22H,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 363.75 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 123420434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).