propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate

C32H29NO7 — CID 108713448

IUPACpropan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccc(C(=O)OC(C)C)cc4)C3c3cccc(C)c3)oc12
InChIInChI=1S/C32H29NO7/c1-18(2)39-32(37)21-13-11-20(12-14-21)17-33-27(22-8-5-7-19(3)15-22)26(29(35)31(33)36)28(34)25-16-23-9-6-10-24(38-4)30(23)40-25/h5-16,18,27,35H,17H2,1-4H3
InChIKeyOAXWXPCEWIVQCV-UHFFFAOYSA-N
MW539.58 g/mol
LogP6.09
Rot. Bonds8

About propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate

propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate (PubChem CID 108713448) has the molecular formula C32H29NO7 and a molecular weight of 539.58 g/mol. Its IUPAC name is propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
PubChem CID108713448
Molecular FormulaC32H29NO7
Molecular Weight539.58 g/mol
Exact Mass539.19
IUPAC Namepropan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccc(C(=O)OC(C)C)cc4)C3c3cccc(C)c3)oc12
InChIInChI=1S/C32H29NO7/c1-18(2)39-32(37)21-13-11-20(12-14-21)17-33-27(22-8-5-7-19(3)15-22)26(29(35)31(33)36)28(34)25-16-23-9-6-10-24(38-4)30(23)40-25/h5-16,18,27,35H,17H2,1-4H3
InChIKeyOAXWXPCEWIVQCV-UHFFFAOYSA-N
XLogP6.09
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584966
propan-2-yl 4-[[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108713450
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721535
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108619527
4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 108689581
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
CID 108699982
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one
CID 108714580
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(2-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721361
1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4861955
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108713014
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609622
methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108698939

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate (CID 108713448) is propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccc(C(=O)OC(C)C)cc4)C3c3cccc(C)c3)oc12.
What is the InChIKey of propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
The InChIKey is OAXWXPCEWIVQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO7/c1-18(2)39-32(37)21-13-11-20(12-14-21)17-33-27(22-8-5-7-19(3)15-22)26(29(35)31(33)36)28(34)25-16-23-9-6-10-24(38-4)30(23)40-25/h5-16,18,27,35H,17H2,1-4H3.
What are the key properties of propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate?
propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate has a molecular weight of 539.58 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate is sourced from PubChem (CID 108713448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).