1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one

C23H27NO4 — CID 126651608

IUPAC1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C)cc3)C2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C23H27NO4/c1-16-6-9-18(10-7-16)28-20-12-13-24(22(20)25)17-8-11-19(21(14-17)26-5)27-15-23(2,3)4/h6-12,14H,13,15H2,1-5H3
InChIKeyYDTWXXNGMMYGMY-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.74
Rot. Bonds6

About 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one (PubChem CID 126651608) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one
PubChem CID126651608
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C)cc3)C2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C23H27NO4/c1-16-6-9-18(10-7-16)28-20-12-13-24(22(20)25)17-8-11-19(21(14-17)26-5)27-15-23(2,3)4/h6-12,14H,13,15H2,1-5H3
InChIKeyYDTWXXNGMMYGMY-UHFFFAOYSA-N
XLogP4.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one?
The IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one (CID 126651608) is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one is COc1cc(N2CC=C(Oc3ccc(C)cc3)C2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one?
The InChIKey is YDTWXXNGMMYGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16-6-9-18(10-7-16)28-20-12-13-24(22(20)25)17-8-11-19(21(14-17)26-5)27-15-23(2,3)4/h6-12,14H,13,15H2,1-5H3.
What are the key properties of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one?
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one has a molecular weight of 381.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one is sourced from PubChem (CID 126651608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).