2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

C26H25ClN2O6 — CID 21008322

IUPAC2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC(c2ccccc2)N(C)C)cc(Cl)c1O
InChIInChI=1S/C26H25ClN2O6/c1-28(2)18(15-8-5-4-6-9-15)14-29-22(16-12-17(27)23(30)20(13-16)34-3)21(25(32)26(29)33)24(31)19-10-7-11-35-19/h4-13,18,22,30,32H,14H2,1-3H3
InChIKeyNOOZKYQQWHQKQS-UHFFFAOYSA-N
MW496.95 g/mol
LogP4.53
Rot. Bonds8

About 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one

2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 21008322) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID21008322
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC Name2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC(c2ccccc2)N(C)C)cc(Cl)c1O
InChIInChI=1S/C26H25ClN2O6/c1-28(2)18(15-8-5-4-6-9-15)14-29-22(16-12-17(27)23(30)20(13-16)34-3)21(25(32)26(29)33)24(31)19-10-7-11-35-19/h4-13,18,22,30,32H,14H2,1-3H3
InChIKeyNOOZKYQQWHQKQS-UHFFFAOYSA-N
XLogP4.53
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-benzyl-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3152749
2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 21008446
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 21008399
(2R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 40920620
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 21008389
(2R)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1322015
(2R)-1-[2-(dimethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 1296989
2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4244716
1-benzyl-3-(furan-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4059891
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3401787
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 18814458
(2R)-1-benzyl-2-(3-ethoxy-4-hydroxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 7274668

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one (CID 21008322) is 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC(c2ccccc2)N(C)C)cc(Cl)c1O.
What is the InChIKey of 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is NOOZKYQQWHQKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6/c1-28(2)18(15-8-5-4-6-9-15)14-29-22(16-12-17(27)23(30)20(13-16)34-3)21(25(32)26(29)33)24(31)19-10-7-11-35-19/h4-13,18,22,30,32H,14H2,1-3H3.
What are the key properties of 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one?
2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 496.95 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)-2-phenylethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 21008322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).