N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide

C30H26ClN3O6 — CID 108706867

IUPACN-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(NC(C)=O)c4)C3c3ccc(N(C)C)cc3)oc12
InChIInChI=1S/C30H26ClN3O6/c1-16(35)32-20-6-5-7-22(15-20)34-26(17-8-10-21(11-9-17)33(2)3)25(28(37)30(34)38)27(36)23-13-18-12-19(31)14-24(39-4)29(18)40-23/h5-15,26,37H,1-4H3,(H,32,35)
InChIKeyMRZWTNWSMQENFF-UHFFFAOYSA-N
MW560.01 g/mol
LogP5.90
Rot. Bonds7

About N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide

N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide (PubChem CID 108706867) has the molecular formula C30H26ClN3O6 and a molecular weight of 560.01 g/mol. Its IUPAC name is N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
PubChem CID108706867
Molecular FormulaC30H26ClN3O6
Molecular Weight560.01 g/mol
Exact Mass559.15
IUPAC NameN-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(NC(C)=O)c4)C3c3ccc(N(C)C)cc3)oc12
InChIInChI=1S/C30H26ClN3O6/c1-16(35)32-20-6-5-7-22(15-20)34-26(17-8-10-21(11-9-17)33(2)3)25(28(37)30(34)38)27(36)23-13-18-12-19(31)14-24(39-4)29(18)40-23/h5-15,26,37H,1-4H3,(H,32,35)
InChIKeyMRZWTNWSMQENFF-UHFFFAOYSA-N
XLogP5.90
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.01
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108706519
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108580942
N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108667100
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715537
N-[4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetamide
CID 108591658
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 108707461
ethyl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697678
propan-2-yl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]benzoate
CID 108674135
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108618571
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108581507
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682201
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682897

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide (CID 108706867) is N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(NC(C)=O)c4)C3c3ccc(N(C)C)cc3)oc12.
What is the InChIKey of N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
The InChIKey is MRZWTNWSMQENFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O6/c1-16(35)32-20-6-5-7-22(15-20)34-26(17-8-10-21(11-9-17)33(2)3)25(28(37)30(34)38)27(36)23-13-18-12-19(31)14-24(39-4)29(18)40-23/h5-15,26,37H,1-4H3,(H,32,35).
What are the key properties of N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide?
N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide has a molecular weight of 560.01 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide is sourced from PubChem (CID 108706867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).