3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one

C30H26ClNO8 — CID 108715624

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2OC)ccc1O
InChIInChI=1S/C30H26ClNO8/c1-4-39-22-12-16(9-10-20(22)33)26-25(27(34)23-13-18-11-19(31)14-24(38-3)29(18)40-23)28(35)30(36)32(26)15-17-7-5-6-8-21(17)37-2/h5-14,26,33,35H,4,15H2,1-3H3
InChIKeyUWKHKXMPELYVIY-UHFFFAOYSA-N
MW563.99 g/mol
LogP5.99
Rot. Bonds9

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 108715624) has the molecular formula C30H26ClNO8 and a molecular weight of 563.99 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one
PubChem CID108715624
Molecular FormulaC30H26ClNO8
Molecular Weight563.99 g/mol
Exact Mass563.13
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2OC)ccc1O
InChIInChI=1S/C30H26ClNO8/c1-4-39-22-12-16(9-10-20(22)33)26-25(27(34)23-13-18-11-19(31)14-24(38-3)29(18)40-23)28(35)30(36)32(26)15-17-7-5-6-8-21(17)37-2/h5-14,26,33,35H,4,15H2,1-3H3
InChIKeyUWKHKXMPELYVIY-UHFFFAOYSA-N
XLogP5.99
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.99
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587137
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640992
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108701774
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641603
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108703736
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634387
1-(1H-benzimidazol-2-yl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108705128
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108612875
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108647906
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108632062
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108644002

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one (CID 108715624) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2OC)ccc1O.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is UWKHKXMPELYVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO8/c1-4-39-22-12-16(9-10-20(22)33)26-25(27(34)23-13-18-11-19(31)14-24(38-3)29(18)40-23)28(35)30(36)32(26)15-17-7-5-6-8-21(17)37-2/h5-14,26,33,35H,4,15H2,1-3H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 563.99 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108715624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).