propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate

C29H23ClN2O7 — CID 108673526

IUPACpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2cccnc2)cc1
InChIInChI=1S/C29H23ClN2O7/c1-3-11-38-29(36)16-6-8-20(9-7-16)32-24(17-5-4-10-31-15-17)23(26(34)28(32)35)25(33)21-13-18-12-19(30)14-22(37-2)27(18)39-21/h4-10,12-15,24,34H,3,11H2,1-2H3
InChIKeyDNZXMBXFCXKQKY-UHFFFAOYSA-N
MW546.96 g/mol
LogP5.84
Rot. Bonds8

About propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate

propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate (PubChem CID 108673526) has the molecular formula C29H23ClN2O7 and a molecular weight of 546.96 g/mol. Its IUPAC name is propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
PubChem CID108673526
Molecular FormulaC29H23ClN2O7
Molecular Weight546.96 g/mol
Exact Mass546.12
IUPAC Namepropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2cccnc2)cc1
InChIInChI=1S/C29H23ClN2O7/c1-3-11-38-29(36)16-6-8-20(9-7-16)32-24(17-5-4-10-31-15-17)23(26(34)28(32)35)25(33)21-13-18-12-19(30)14-22(37-2)27(18)39-21/h4-10,12-15,24,34H,3,11H2,1-2H3
InChIKeyDNZXMBXFCXKQKY-UHFFFAOYSA-N
XLogP5.84
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.96
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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)-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-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
CID 108673510
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108579002
2-methylpropyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 108722145
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677875
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)-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)-1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682897
ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699286

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of 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) is propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C2c2cccnc2)cc1.
What is the InChIKey of propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate?
The InChIKey is DNZXMBXFCXKQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O7/c1-3-11-38-29(36)16-6-8-20(9-7-16)32-24(17-5-4-10-31-15-17)23(26(34)28(32)35)25(33)21-13-18-12-19(30)14-22(37-2)27(18)39-21/h4-10,12-15,24,34H,3,11H2,1-2H3.
What are the key properties of propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate?
propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate has a molecular weight of 546.96 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108673526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).