1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one

C25H20BrNO5 — CID 50774033

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccccc2Br)cc1
InChIInChI=1S/C25H20BrNO5/c1-30-17-9-7-16(8-10-17)22-23(18-4-2-3-5-19(18)26)27(25(29)24(22)28)13-15-6-11-20-21(12-15)32-14-31-20/h2-12,23,28H,13-14H2,1H3
InChIKeyHQHZZAHUZXYSKK-UHFFFAOYSA-N
MW494.34 g/mol
LogP5.24
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 50774033) has the molecular formula C25H20BrNO5 and a molecular weight of 494.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID50774033
Molecular FormulaC25H20BrNO5
Molecular Weight494.34 g/mol
Exact Mass493.05
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccccc2Br)cc1
InChIInChI=1S/C25H20BrNO5/c1-30-17-9-7-16(8-10-17)22-23(18-4-2-3-5-19(18)26)27(25(29)24(22)28)13-15-6-11-20-21(12-15)32-14-31-20/h2-12,23,28H,13-14H2,1H3
InChIKeyHQHZZAHUZXYSKK-UHFFFAOYSA-N
XLogP5.24
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 51982056
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94073341
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073360
(2S)-2-(2-bromophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982037
(2S)-3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 95052455
1-benzyl-2-(2-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774220
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 51982049
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50773833
(2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 94071875
3-(4-chlorophenyl)-2-(2-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 50743717
(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072850
(2R)-2-(2-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94071792

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 50774033) is 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)C2c2ccccc2Br)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is HQHZZAHUZXYSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO5/c1-30-17-9-7-16(8-10-17)22-23(18-4-2-3-5-19(18)26)27(25(29)24(22)28)13-15-6-11-20-21(12-15)32-14-31-20/h2-12,23,28H,13-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 494.34 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 50774033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).