2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one

C30H25Cl2NO4 — CID 108718145

IUPAC2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1c(Cl)cccc1N1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H25Cl2NO4/c1-16-21(32)6-5-7-22(16)33-26(17-8-10-19(11-9-17)30(2,3)4)25(28(35)29(33)36)27(34)24-15-18-14-20(31)12-13-23(18)37-24/h5-15,26,35H,1-4H3
InChIKeyMPNCOBQXMKLEEC-UHFFFAOYSA-N
MW534.44 g/mol
LogP8.13
Rot. Bonds4

About 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108718145) has the molecular formula C30H25Cl2NO4 and a molecular weight of 534.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108718145
Molecular FormulaC30H25Cl2NO4
Molecular Weight534.44 g/mol
Exact Mass533.12
IUPAC Name2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1c(Cl)cccc1N1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H25Cl2NO4/c1-16-21(32)6-5-7-22(16)33-26(17-8-10-19(11-9-17)30(2,3)4)25(28(35)29(33)36)27(34)24-15-18-14-20(31)12-13-23(18)37-24/h5-15,26,35H,1-4H3
InChIKeyMPNCOBQXMKLEEC-UHFFFAOYSA-N
XLogP8.13
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-naphthalen-1-yl-2H-pyrrol-5-one
CID 108718623
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108620722
1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720490
2-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108718127
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584704
3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587441
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methylphenyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
CID 108712198
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108639768
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108706343
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679342
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5-chloro-2-methylphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591483

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108718145) is 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one is Cc1c(Cl)cccc1N1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is MPNCOBQXMKLEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2NO4/c1-16-21(32)6-5-7-22(16)33-26(17-8-10-19(11-9-17)30(2,3)4)25(28(35)29(33)36)27(34)24-15-18-14-20(31)12-13-23(18)37-24/h5-15,26,35H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 534.44 g/mol, XLogP of 8.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108718145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).