1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione

C28H26N4O6 — CID 175231785

IUPAC1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCc1cccc(-n2c(=O)[nH]c(=O)n(-c3ccc(Oc4ccccc4)c(OCCN4CCCC4=O)c3)c2=O)c1
InChIInChI=1S/C28H26N4O6/c1-19-7-5-8-20(17-19)31-26(34)29-27(35)32(28(31)36)21-12-13-23(38-22-9-3-2-4-10-22)24(18-21)37-16-15-30-14-6-11-25(30)33/h2-5,7-10,12-13,17-18H,6,11,14-16H2,1H3,(H,29,34,35)
InChIKeyQFPVDABYCHBXHD-UHFFFAOYSA-N
MW514.54 g/mol
LogP2.78
Rot. Bonds8

About 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione

1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 175231785) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID175231785
Molecular FormulaC28H26N4O6
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Name1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCc1cccc(-n2c(=O)[nH]c(=O)n(-c3ccc(Oc4ccccc4)c(OCCN4CCCC4=O)c3)c2=O)c1
InChIInChI=1S/C28H26N4O6/c1-19-7-5-8-20(17-19)31-26(34)29-27(35)32(28(31)36)21-12-13-23(38-22-9-3-2-4-10-22)24(18-21)37-16-15-30-14-6-11-25(30)33/h2-5,7-10,12-13,17-18H,6,11,14-16H2,1H3,(H,29,34,35)
InChIKeyQFPVDABYCHBXHD-UHFFFAOYSA-N
XLogP2.78
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
CID 139434092
1-[3-(1H-imidazol-5-ylmethoxy)-4-phenoxyphenyl]-3-(3-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 153381313
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidin-2-one
CID 82129078
1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94686427
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
1-[2-(4-phenylphenoxy)ethyl]pyrrolidin-2-one
CID 94702209
1-[2-[(4-methyl-2-pyridinyl)oxy]ethyl]pyrrolidin-2-one
CID 123323957
1-[2-(N-methyl-2-phenoxyanilino)ethyl]pyrrolidin-2-one
CID 56549437
3-methyl-2-[[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]phenoxy]methyl]-1H-quinolin-4-one
CID 59527252
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-2-one
CID 82132102
1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-one
CID 59174585

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione (CID 175231785) is 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione is Cc1cccc(-n2c(=O)[nH]c(=O)n(-c3ccc(Oc4ccccc4)c(OCCN4CCCC4=O)c3)c2=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QFPVDABYCHBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-19-7-5-8-20(17-19)31-26(34)29-27(35)32(28(31)36)21-12-13-23(38-22-9-3-2-4-10-22)24(18-21)37-16-15-30-14-6-11-25(30)33/h2-5,7-10,12-13,17-18H,6,11,14-16H2,1H3,(H,29,34,35).
What are the key properties of 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?
1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 514.54 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 175231785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).