1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C28H25NO6 — CID 108665456

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H25NO6/c1-33-21-11-8-19(9-12-21)26-25(22(30)13-7-18-5-3-2-4-6-18)27(31)28(32)29(26)20-10-14-23-24(17-20)35-16-15-34-23/h2-6,8-12,14,17,26,31H,7,13,15-16H2,1H3
InChIKeyADRQAPMJPINXFK-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.57
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108665456) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108665456
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C28H25NO6/c1-33-21-11-8-19(9-12-21)26-25(22(30)13-7-18-5-3-2-4-6-18)27(31)28(32)29(26)20-10-14-23-24(17-20)35-16-15-34-23/h2-6,8-12,14,17,26,31H,7,13,15-16H2,1H3
InChIKeyADRQAPMJPINXFK-UHFFFAOYSA-N
XLogP4.57
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108576139
(2R)-1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 981020
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598213
4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108720402
methyl 3-[2-(4-ethylphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzoate
CID 108683503
2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108710457
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720141
1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108703994
1-(3-chloro-4-methylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593829
4-[2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2H-pyrrol-1-yl]benzonitrile
CID 108668132

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108665456) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is ADRQAPMJPINXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-33-21-11-8-19(9-12-21)26-25(22(30)13-7-18-5-3-2-4-6-18)27(31)28(32)29(26)20-10-14-23-24(17-20)35-16-15-34-23/h2-6,8-12,14,17,26,31H,7,13,15-16H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 471.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108665456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).