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

C27H20ClN3O6 — CID 108591658

IUPACN-[4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetamide
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(NC(C)=O)cc4)C3c3cccnc3)oc12
InChIInChI=1S/C27H20ClN3O6/c1-14(32)30-18-5-7-19(8-6-18)31-23(15-4-3-9-29-13-15)22(25(34)27(31)35)24(33)20-11-16-10-17(28)12-21(36-2)26(16)37-20/h3-13,23,34H,1-2H3,(H,30,32)
InChIKeyBQRVJGWNPHGLHM-UHFFFAOYSA-N
MW517.93 g/mol
LogP5.23
Rot. Bonds6

About 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

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 (PubChem CID 108591658) has the molecular formula C27H20ClN3O6 and a molecular weight of 517.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetamide
PubChem CID108591658
Molecular FormulaC27H20ClN3O6
Molecular Weight517.93 g/mol
Exact Mass517.10
IUPAC NameN-[4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]phenyl]acetamide
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(NC(C)=O)cc4)C3c3cccnc3)oc12
InChIInChI=1S/C27H20ClN3O6/c1-14(32)30-18-5-7-19(8-6-18)31-23(15-4-3-9-29-13-15)22(25(34)27(31)35)24(33)20-11-16-10-17(28)12-21(36-2)26(16)37-20/h3-13,23,34H,1-2H3,(H,30,32)
InChIKeyBQRVJGWNPHGLHM-UHFFFAOYSA-N
XLogP5.23
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethylphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629085
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629346
propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673526
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
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
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-nitro-1,3-benzothiazol-2-yl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108724962
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108698765
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108579002
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682288
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647986
1-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108633351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(NC(C)=O)cc4)C3c3cccnc3)oc12.
What is the InChIKey of 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?
The InChIKey is BQRVJGWNPHGLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O6/c1-14(32)30-18-5-7-19(8-6-18)31-23(15-4-3-9-29-13-15)22(25(34)27(31)35)24(33)20-11-16-10-17(28)12-21(36-2)26(16)37-20/h3-13,23,34H,1-2H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 517.93 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 108591658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).