2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C30H26F2N2O5 — CID 108711155

IUPAC2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCN(CC)c1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2ccc(F)cc2F)cc1
InChIInChI=1S/C30H26F2N2O5/c1-4-33(5-2)20-12-9-17(10-13-20)26-25(27(35)24-15-18-7-6-8-23(38-3)29(18)39-24)28(36)30(37)34(26)22-14-11-19(31)16-21(22)32/h6-16,26,36H,4-5H2,1-3H3
InChIKeyPXUPPHKIKJLMAT-UHFFFAOYSA-N
MW532.54 g/mol
LogP6.35
Rot. Bonds8

About 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108711155) has the molecular formula C30H26F2N2O5 and a molecular weight of 532.54 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108711155
Molecular FormulaC30H26F2N2O5
Molecular Weight532.54 g/mol
Exact Mass532.18
IUPAC Name2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCN(CC)c1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2ccc(F)cc2F)cc1
InChIInChI=1S/C30H26F2N2O5/c1-4-33(5-2)20-12-9-17(10-13-20)26-25(27(35)24-15-18-7-6-8-23(38-3)29(18)39-24)28(36)30(37)34(26)22-14-11-19(31)16-21(22)32/h6-16,26,36H,4-5H2,1-3H3
InChIKeyPXUPPHKIKJLMAT-UHFFFAOYSA-N
XLogP6.35
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-4-hydroxy-1-(2-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108642364
1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588267
1-(2,5-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108639769
1-(1H-benzimidazol-2-yl)-2-[4-(diethylamino)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108711503
4-hydroxy-1-(2-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638487
2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108649237
1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638141
1-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575793
1-(2,5-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659767
(2R)-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
CID 41166191
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108704431
methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108683418

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108711155) is 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCN(CC)c1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is PXUPPHKIKJLMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O5/c1-4-33(5-2)20-12-9-17(10-13-20)26-25(27(35)24-15-18-7-6-8-23(38-3)29(18)39-24)28(36)30(37)34(26)22-14-11-19(31)16-21(22)32/h6-16,26,36H,4-5H2,1-3H3.
What are the key properties of 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 532.54 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-1-(2,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108711155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).