5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one

C29H28N4O4 — CID 90682934

IUPAC5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one
SMILESCc1ccc(-c2cn(CCC3(O)NC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C29H28N4O4/c1-21-12-14-24(15-13-21)25-18-33(32-31-25)17-16-29(35)27(37-20-23-10-6-3-7-11-23)26(28(34)30-29)36-19-22-8-4-2-5-9-22/h2-15,18,35H,16-17,19-20H2,1H3,(H,30,34)
InChIKeyYHJUNLNOUCVMRR-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.11
Rot. Bonds10

About 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one

5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one (PubChem CID 90682934) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one.

Molecular Properties

Compound Name5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one
PubChem CID90682934
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one
SMILESCc1ccc(-c2cn(CCC3(O)NC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C29H28N4O4/c1-21-12-14-24(15-13-21)25-18-33(32-31-25)17-16-29(35)27(37-20-23-10-6-3-7-11-23)26(28(34)30-29)36-19-22-8-4-2-5-9-22/h2-15,18,35H,16-17,19-20H2,1H3,(H,30,34)
InChIKeyYHJUNLNOUCVMRR-UHFFFAOYSA-N
XLogP4.11
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one?
The IUPAC name of 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one (CID 90682934) is 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one.
What is the SMILES notation for 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one?
The canonical SMILES for 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one is Cc1ccc(-c2cn(CCC3(O)NC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1.
What is the InChIKey of 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one?
The InChIKey is YHJUNLNOUCVMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-21-12-14-24(15-13-21)25-18-33(32-31-25)17-16-29(35)27(37-20-23-10-6-3-7-11-23)26(28(34)30-29)36-19-22-8-4-2-5-9-22/h2-15,18,35H,16-17,19-20H2,1H3,(H,30,34).
What are the key properties of 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one?
5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one has a molecular weight of 496.57 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[2-[4-(4-methylphenyl)triazol-1-yl]ethyl]-3,4-bis(phenylmethoxy)-1H-pyrrol-2-one is sourced from PubChem (CID 90682934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).