7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde

C24H20N2O4 — CID 3493847

IUPAC7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde
SMILESCc1cc(-c2cc3cc(C)ccn3c2C=O)c(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N2O4/c1-16-8-9-25-19(10-16)13-20(23(25)14-27)21-11-17(2)12-22(26(28)29)24(21)30-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyPKZBHMYNIICTCZ-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.52
Rot. Bonds6

About 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde

7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde (PubChem CID 3493847) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde.

Molecular Properties

Compound Name7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde
PubChem CID3493847
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde
SMILESCc1cc(-c2cc3cc(C)ccn3c2C=O)c(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H20N2O4/c1-16-8-9-25-19(10-16)13-20(23(25)14-27)21-11-17(2)12-22(26(28)29)24(21)30-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3
InChIKeyPKZBHMYNIICTCZ-UHFFFAOYSA-N
XLogP5.52
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-methyl-2-(3-nitro-4-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 3837589
6-methyl-2-(5-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 3580229
7-methyl-2-(2,4,5-trimethylphenyl)indolizine-3-carbaldehyde
CID 3761095
6-methyl-2-(2-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 4254020
2-(4-ethylphenyl)-7-methylindolizine-3-carbaldehyde
CID 3821498
2-(5-ethyl-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde
CID 3760707
2-(3,5-dimethyl-4-phenylmethoxyphenyl)-8-methylindolizine-3-carbaldehyde
CID 3796993
2-(2-chloro-4-phenylmethoxyphenyl)-6-methylindolizine-3-carbaldehyde
CID 3768447
2-(4-ethylsulfonylphenyl)-7-methylindolizine-3-carbaldehyde
CID 4220459
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689
1-bromo-2-methyl-4-nitro-3-phenylmethoxybenzene
CID 163353839
7-methyl-2-(5-methylfuran-2-yl)indolizine-3-carbaldehyde
CID 3805643

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde?
The IUPAC name of 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde (CID 3493847) is 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde.
What is the SMILES notation for 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde?
The canonical SMILES for 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde is Cc1cc(-c2cc3cc(C)ccn3c2C=O)c(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde?
The InChIKey is PKZBHMYNIICTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-16-8-9-25-19(10-16)13-20(23(25)14-27)21-11-17(2)12-22(26(28)29)24(21)30-15-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3.
What are the key properties of 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde?
7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde has a molecular weight of 400.43 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(5-methyl-3-nitro-2-phenylmethoxyphenyl)indolizine-3-carbaldehyde is sourced from PubChem (CID 3493847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).