4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one

C32H45NO6 — CID 54677715

IUPAC4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCCCCCCCCCCCCOc1ccc(C2=C(O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C32H45NO6/c1-5-6-7-8-9-10-11-12-13-14-19-39-26-17-15-25(16-18-26)30-27(34)23-33(32(30)35)22-24-20-28(36-2)31(38-4)29(21-24)37-3/h15-18,20-21,34H,5-14,19,22-23H2,1-4H3
InChIKeyMYICSMVLJUBAPG-UHFFFAOYSA-N
MW539.71 g/mol
LogP7.32
Rot. Bonds18

About 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one

4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 54677715) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one
PubChem CID54677715
Molecular FormulaC32H45NO6
Molecular Weight539.71 g/mol
Exact Mass539.32
IUPAC Name4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCCCCCCCCCCCCOc1ccc(C2=C(O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C32H45NO6/c1-5-6-7-8-9-10-11-12-13-14-19-39-26-17-15-25(16-18-26)30-27(34)23-33(32(30)35)22-24-20-28(36-2)31(38-4)29(21-24)37-3/h15-18,20-21,34H,5-14,19,22-23H2,1-4H3
InChIKeyMYICSMVLJUBAPG-UHFFFAOYSA-N
XLogP7.32
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one (CID 54677715) is 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one is CCCCCCCCCCCCOc1ccc(C2=C(O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is MYICSMVLJUBAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO6/c1-5-6-7-8-9-10-11-12-13-14-19-39-26-17-15-25(16-18-26)30-27(34)23-33(32(30)35)22-24-20-28(36-2)31(38-4)29(21-24)37-3/h15-18,20-21,34H,5-14,19,22-23H2,1-4H3.
What are the key properties of 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one?
4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 539.71 g/mol, XLogP of 7.32, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dodecoxyphenyl)-3-hydroxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 54677715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).