3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one

C25H21ClFNO6 — CID 108642700

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CC4CCCO4)C3c3ccc(F)cc3)oc12
InChIInChI=1S/C25H21ClFNO6/c1-32-19-11-15(26)9-14-10-18(34-24(14)19)22(29)20-21(13-4-6-16(27)7-5-13)28(25(31)23(20)30)12-17-3-2-8-33-17/h4-7,9-11,17,21,30H,2-3,8,12H2,1H3
InChIKeyWGWWHVVTMWKMSN-UHFFFAOYSA-N
MW485.90 g/mol
LogP4.99
Rot. Bonds6

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108642700) has the molecular formula C25H21ClFNO6 and a molecular weight of 485.90 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID108642700
Molecular FormulaC25H21ClFNO6
Molecular Weight485.90 g/mol
Exact Mass485.10
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CC4CCCO4)C3c3ccc(F)cc3)oc12
InChIInChI=1S/C25H21ClFNO6/c1-32-19-11-15(26)9-14-10-18(34-24(14)19)22(29)20-21(13-4-6-16(27)7-5-13)28(25(31)23(20)30)12-17-3-2-8-33-17/h4-7,9-11,17,21,30H,2-3,8,12H2,1H3
InChIKeyWGWWHVVTMWKMSN-UHFFFAOYSA-N
XLogP4.99
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108643280
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640992
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641603
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108612875
4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108601419
2-(4-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 3152545
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108644002
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600581
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108583229
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-cyclopentyl-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108650062
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643695
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600645

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one (CID 108642700) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CC4CCCO4)C3c3ccc(F)cc3)oc12.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is WGWWHVVTMWKMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO6/c1-32-19-11-15(26)9-14-10-18(34-24(14)19)22(29)20-21(13-4-6-16(27)7-5-13)28(25(31)23(20)30)12-17-3-2-8-33-17/h4-7,9-11,17,21,30H,2-3,8,12H2,1H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 485.90 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108642700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).