3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid

C25H31NO3Si — CID 66859349

IUPAC3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)c(-c2cccc3ccccc23)c(C)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H31NO3Si/c1-18-21(13-14-24(27)28)25(19(2)26(18)17-29-15-16-30(3,4)5)23-12-8-10-20-9-6-7-11-22(20)23/h6-14H,15-17H2,1-5H3,(H,27,28)
InChIKeyXYWMKOPSNJVBRZ-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.34
Rot. Bonds8

About 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid

3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid (PubChem CID 66859349) has the molecular formula C25H31NO3Si and a molecular weight of 421.61 g/mol. Its IUPAC name is 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid
PubChem CID66859349
Molecular FormulaC25H31NO3Si
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)c(-c2cccc3ccccc23)c(C)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H31NO3Si/c1-18-21(13-14-24(27)28)25(19(2)26(18)17-29-15-16-30(3,4)5)23-12-8-10-20-9-6-7-11-22(20)23/h6-14H,15-17H2,1-5H3,(H,27,28)
InChIKeyXYWMKOPSNJVBRZ-UHFFFAOYSA-N
XLogP6.34
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid (CID 66859349) is 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid is Cc1c(C=CC(=O)O)c(-c2cccc3ccccc23)c(C)n1COCC[Si](C)(C)C.
What is the InChIKey of 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid?
The InChIKey is XYWMKOPSNJVBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3Si/c1-18-21(13-14-24(27)28)25(19(2)26(18)17-29-15-16-30(3,4)5)23-12-8-10-20-9-6-7-11-22(20)23/h6-14H,15-17H2,1-5H3,(H,27,28).
What are the key properties of 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid?
3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid has a molecular weight of 421.61 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-4-naphthalen-1-yl-1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 66859349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).