1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C25H25FN2O5 — CID 3779705

IUPAC1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)C3c3ccc(F)cc3)oc12
InChIInChI=1S/C25H25FN2O5/c1-27(2)12-5-13-28-21(15-8-10-17(26)11-9-15)20(23(30)25(28)31)22(29)19-14-16-6-4-7-18(32-3)24(16)33-19/h4,6-11,14,21,30H,5,12-13H2,1-3H3
InChIKeyOYDPWFDRSUQYOM-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.11
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3779705) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3779705
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)C3c3ccc(F)cc3)oc12
InChIInChI=1S/C25H25FN2O5/c1-27(2)12-5-13-28-21(15-8-10-17(26)11-9-15)20(23(30)25(28)31)22(29)19-14-16-6-4-7-18(32-3)24(16)33-19/h4,6-11,14,21,30H,5,12-13H2,1-3H3
InChIKeyOYDPWFDRSUQYOM-UHFFFAOYSA-N
XLogP4.11
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 35043314
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 3885831
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4866205
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 3949878
1-[3-(diethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 3474986
(2R)-1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 28747485
4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2H-pyrrol-5-one
CID 108617889
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108643280
2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866268
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600581
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108664014

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 3779705) is 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)C3c3ccc(F)cc3)oc12.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is OYDPWFDRSUQYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-27(2)12-5-13-28-21(15-8-10-17(26)11-9-15)20(23(30)25(28)31)22(29)19-14-16-6-4-7-18(32-3)24(16)33-19/h4,6-11,14,21,30H,5,12-13H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 452.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3779705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).