5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

C28H37NO4 — CID 85172552

IUPAC5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESCC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1
InChIInChI=1S/C28H37NO4/c1-19-11-14-28(3)23(26(32)33)5-4-6-24(28)27(19,2)15-12-21-17-25(31)29(18-21)16-13-20-7-9-22(30)10-8-20/h5,7-10,17,19,24,30H,4,6,11-16,18H2,1-3H3,(H,32,33)
InChIKeyFIFBPJURVPRVLF-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.35
Rot. Bonds7

About 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 85172552) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID85172552
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESCC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1
InChIInChI=1S/C28H37NO4/c1-19-11-14-28(3)23(26(32)33)5-4-6-24(28)27(19,2)15-12-21-17-25(31)29(18-21)16-13-20-7-9-22(30)10-8-20/h5,7-10,17,19,24,30H,4,6,11-16,18H2,1-3H3,(H,32,33)
InChIKeyFIFBPJURVPRVLF-UHFFFAOYSA-N
XLogP5.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 85172552) is 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1.
What is the InChIKey of 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is FIFBPJURVPRVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-19-11-14-28(3)23(26(32)33)5-4-6-24(28)27(19,2)15-12-21-17-25(31)29(18-21)16-13-20-7-9-22(30)10-8-20/h5,7-10,17,19,24,30H,4,6,11-16,18H2,1-3H3,(H,32,33).
What are the key properties of 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 451.61 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 85172552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).