2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde

C27H27NO2 — CID 3719157

IUPAC2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde
SMILESCCC(C)c1ccc(OCc2ccccc2)c(-c2cc3c(C)cccn3c2C=O)c1
InChIInChI=1S/C27H27NO2/c1-4-19(2)22-12-13-27(30-18-21-10-6-5-7-11-21)24(15-22)23-16-25-20(3)9-8-14-28(25)26(23)17-29/h5-17,19H,4,18H2,1-3H3
InChIKeyPGXNIJOIUPQEGN-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.82
Rot. Bonds7

About 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde

2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde (PubChem CID 3719157) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde.

Molecular Properties

Compound Name2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde
PubChem CID3719157
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde
SMILESCCC(C)c1ccc(OCc2ccccc2)c(-c2cc3c(C)cccn3c2C=O)c1
InChIInChI=1S/C27H27NO2/c1-4-19(2)22-12-13-27(30-18-21-10-6-5-7-11-21)24(15-22)23-16-25-20(3)9-8-14-28(25)26(23)17-29/h5-17,19H,4,18H2,1-3H3
InChIKeyPGXNIJOIUPQEGN-UHFFFAOYSA-N
XLogP6.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-5-propan-2-ylphenyl)-8-methylindolizine-3-carbaldehyde
CID 3590474
2-(3-chloro-4-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde
CID 3697340
2-(2-phenylmethoxy-5-propan-2-ylphenyl)indolizine-3-carbaldehyde
CID 3828303
2-(3,5-dimethyl-4-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde
CID 3796993
2-(3-butan-2-yl-4-ethoxyphenyl)-8-methylindolizine-3-carbaldehyde
CID 5195486
2-(5-ethyl-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 3760707
2-(2-benzylsulfanyl-5-chlorophenyl)-8-methylindolizine-3-carbaldehyde
CID 3734049
2-(5-butan-2-yl-2-ethoxyphenyl)-6-methylindolizine-3-carbaldehyde
CID 3743969
8-methyl-2-(4-phenylphenyl)indolizine-3-carbaldehyde
CID 3837530
4-butan-2-yl-2-phenylmethoxyphenol
CID 58776827
2-(4,5-dimethyl-2-phenylmethoxyphenyl)-6-ethylindolizine-3-carbaldehyde
CID 3819347
8-methyl-2-(5-methyl-2-methylsulfonylphenyl)indolizine-3-carbaldehyde
CID 3691812

Frequently Asked Questions

What is the IUPAC name of 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde?
The IUPAC name of 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde (CID 3719157) is 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde.
What is the SMILES notation for 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde?
The canonical SMILES for 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde is CCC(C)c1ccc(OCc2ccccc2)c(-c2cc3c(C)cccn3c2C=O)c1.
What is the InChIKey of 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde?
The InChIKey is PGXNIJOIUPQEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-4-19(2)22-12-13-27(30-18-21-10-6-5-7-11-21)24(15-22)23-16-25-20(3)9-8-14-28(25)26(23)17-29/h5-17,19H,4,18H2,1-3H3.
What are the key properties of 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde?
2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde has a molecular weight of 397.52 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butan-2-yl-2-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde is sourced from PubChem (CID 3719157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).