2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one

C30H34N2O6 — CID 3317909

IUPAC2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3ccc(C(C)(C)C)cc3)oc12
InChIInChI=1S/C30H34N2O6/c1-30(2,3)21-10-8-19(9-11-21)25-24(26(33)23-18-20-6-5-7-22(36-4)28(20)38-23)27(34)29(35)32(25)13-12-31-14-16-37-17-15-31/h5-11,18,25,34H,12-17H2,1-4H3
InChIKeyVTJDXCUPPCCQTG-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.65
Rot. Bonds7

About 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one (PubChem CID 3317909) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
PubChem CID3317909
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3ccc(C(C)(C)C)cc3)oc12
InChIInChI=1S/C30H34N2O6/c1-30(2,3)21-10-8-19(9-11-21)25-24(26(33)23-18-20-6-5-7-22(36-4)28(20)38-23)27(34)29(35)32(25)13-12-31-14-16-37-17-15-31/h5-11,18,25,34H,12-17H2,1-4H3
InChIKeyVTJDXCUPPCCQTG-UHFFFAOYSA-N
XLogP4.65
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methoxy-N-(2-morpholinoethyl)benzofuran-2-carboxamide
CID 6472686
4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 2918603
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(morpholin-4-yl)ethyl]-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]benzoate
CID 3773258
(S)-(7-ethoxybenzofuran-2-yl)(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl)methanone
CID 44411629
(3R)-3-amino-1-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695074
(6S)-1,6-dibenzyl-4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-2-one
CID 122600794
4-(benzofuran-2-carbonyl)-3-hydroxy-5-(5-methylfuran-2-yl)-1-(2-morpholinoethyl)-1H-pyrrol-2(5H)-one
CID 662112
5-(3,4-Diethoxyphenyl)-3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-1-(2-morpholi n-4-ylethyl)-3-pyrrolin-2-one
CID 662129
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 662154
3-hydroxy-5-(3-methoxy-4-propoxyphenyl)-4-(5-methyl-2-furoyl)-1-[2-(4-morpholinyl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
CID 662182
1-(2-(dimethylamino)ethyl)-5-(4-fluorophenyl)-3-hydroxy-4-(7-methoxybenzofuran-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 664060
3-Hydroxy-4-[(7-methoxybenzo[d]furan-2-yl)carbonyl]-1-(2-morpholin-4-ylethyl)-5-(2-thienyl)-3-pyrrolin-2-one
CID 664760

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one (CID 3317909) is 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3ccc(C(C)(C)C)cc3)oc12.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?
The InChIKey is VTJDXCUPPCCQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-30(2,3)21-10-8-19(9-11-21)25-24(26(33)23-18-20-6-5-7-22(36-4)28(20)38-23)27(34)29(35)32(25)13-12-31-14-16-37-17-15-31/h5-11,18,25,34H,12-17H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one has a molecular weight of 518.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3317909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).