1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one

C29H22ClNO8 — CID 108689756

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C29H22ClNO8/c1-35-19-5-3-4-16(10-19)25-24(26(32)22-11-17-9-18(30)12-23(36-2)28(17)39-22)27(33)29(34)31(25)13-15-6-7-20-21(8-15)38-14-37-20/h3-12,25,33H,13-14H2,1-2H3
InChIKeyTUFUORMVFKPEQR-UHFFFAOYSA-N
MW547.95 g/mol
LogP5.61
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108689756) has the molecular formula C29H22ClNO8 and a molecular weight of 547.95 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108689756
Molecular FormulaC29H22ClNO8
Molecular Weight547.95 g/mol
Exact Mass547.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C29H22ClNO8/c1-35-19-5-3-4-16(10-19)25-24(26(32)22-11-17-9-18(30)12-23(36-2)28(17)39-22)27(33)29(34)31(25)13-15-6-7-20-21(8-15)38-14-37-20/h3-12,25,33H,13-14H2,1-2H3
InChIKeyTUFUORMVFKPEQR-UHFFFAOYSA-N
XLogP5.61
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.95
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
CID 108707215
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108613736
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108699026
2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719363
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720840
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640992
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-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 108689581
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647986
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
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108665111

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (CID 108689756) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is TUFUORMVFKPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClNO8/c1-35-19-5-3-4-16(10-19)25-24(26(32)22-11-17-9-18(30)12-23(36-2)28(17)39-22)27(33)29(34)31(25)13-15-6-7-20-21(8-15)38-14-37-20/h3-12,25,33H,13-14H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 547.95 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108689756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).