1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C23H24ClNO6 — CID 108716472

IUPAC1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2cc(Cl)ccc2O)ccc1O
InChIInChI=1S/C23H24ClNO6/c1-5-31-17-10-12(6-8-16(17)27)19-18(21(29)23(2,3)4)20(28)22(30)25(19)14-11-13(24)7-9-15(14)26/h6-11,19,26-28H,5H2,1-4H3
InChIKeyRWPMJPKTWVIRMN-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.67
Rot. Bonds5

About 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one

1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108716472) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108716472
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2cc(Cl)ccc2O)ccc1O
InChIInChI=1S/C23H24ClNO6/c1-5-31-17-10-12(6-8-16(17)27)19-18(21(29)23(2,3)4)20(28)22(30)25(19)14-11-13(24)7-9-15(14)26/h6-11,19,26-28H,5H2,1-4H3
InChIKeyRWPMJPKTWVIRMN-UHFFFAOYSA-N
XLogP4.67
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108636356
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
2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108677070
3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108668287
1-(5-chloro-2-methylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593462
2-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2H-pyrrol-5-one
CID 108710960
1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-3-propanoyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593986
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)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108715709
1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108715969
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641581
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxyphenyl)-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108616649

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108716472) is 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2cc(Cl)ccc2O)ccc1O.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is RWPMJPKTWVIRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO6/c1-5-31-17-10-12(6-8-16(17)27)19-18(21(29)23(2,3)4)20(28)22(30)25(19)14-11-13(24)7-9-15(14)26/h6-11,19,26-28H,5H2,1-4H3.
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 445.90 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108716472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).