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

C32H30ClNO6 — CID 108719363

IUPAC2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H30ClNO6/c1-32(2,3)21-11-9-19(10-12-21)27-26(28(35)24-15-20-14-22(33)16-25(39-5)30(20)40-24)29(36)31(37)34(27)17-18-7-6-8-23(13-18)38-4/h6-16,27,36H,17H2,1-5H3
InChIKeyVUUHDORFPINHOZ-UHFFFAOYSA-N
MW560.05 g/mol
LogP7.18
Rot. Bonds7

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

2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 108719363) has the molecular formula C32H30ClNO6 and a molecular weight of 560.05 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
PubChem CID108719363
Molecular FormulaC32H30ClNO6
Molecular Weight560.05 g/mol
Exact Mass559.18
IUPAC Name2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C32H30ClNO6/c1-32(2,3)21-11-9-19(10-12-21)27-26(28(35)24-15-20-14-22(33)16-25(39-5)30(20)40-24)29(36)31(37)34(27)17-18-7-6-8-23(13-18)38-4/h6-16,27,36H,17H2,1-5H3
InChIKeyVUUHDORFPINHOZ-UHFFFAOYSA-N
XLogP7.18
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.05
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719362
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720840
2-(4-tert-butylphenyl)-1-[(3-ethoxyphenyl)methyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108719797
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694587
methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108698939
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108689756
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)-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-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108713014
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108581507
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108699026
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108613736

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one (CID 108719363) is 2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one is COc1cccc(CN2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is VUUHDORFPINHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO6/c1-32(2,3)21-11-9-19(10-12-21)27-26(28(35)24-15-20-14-22(33)16-25(39-5)30(20)40-24)29(36)31(37)34(27)17-18-7-6-8-23(13-18)38-4/h6-16,27,36H,17H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 560.05 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108719363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).