3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C30H26ClNO6 — CID 108715709

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)ccc1O
InChIInChI=1S/C30H26ClNO6/c1-4-37-24-14-18(7-11-22(24)33)27-26(28(34)25-15-19-13-20(31)8-12-23(19)38-25)29(35)30(36)32(27)21-9-5-17(6-10-21)16(2)3/h5-16,27,33,35H,4H2,1-3H3
InChIKeyQRJNPCQGZZQSGU-UHFFFAOYSA-N
MW531.99 g/mol
LogP7.10
Rot. Bonds7

About 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108715709) has the molecular formula C30H26ClNO6 and a molecular weight of 531.99 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID108715709
Molecular FormulaC30H26ClNO6
Molecular Weight531.99 g/mol
Exact Mass531.14
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)ccc1O
InChIInChI=1S/C30H26ClNO6/c1-4-37-24-14-18(7-11-22(24)33)27-26(28(34)25-15-19-13-20(31)8-12-23(19)38-25)29(35)30(36)32(27)21-9-5-17(6-10-21)16(2)3/h5-16,27,33,35H,4H2,1-3H3
InChIKeyQRJNPCQGZZQSGU-UHFFFAOYSA-N
XLogP7.10
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.99
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679597
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620648
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715970
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108620564
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108708328
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679684
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589136
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591048
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678650
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674481
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715537
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674742

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108715709) is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)ccc1O.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is QRJNPCQGZZQSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO6/c1-4-37-24-14-18(7-11-22(24)33)27-26(28(34)25-15-19-13-20(31)8-12-23(19)38-25)29(35)30(36)32(27)21-9-5-17(6-10-21)16(2)3/h5-16,27,33,35H,4H2,1-3H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 531.99 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108715709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).