3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde

C22H21NO2 — CID 10806410

IUPAC3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde
SMILESCc1[nH]c(C)c(-c2cccc(C=O)c2C)c1-c1cccc(C=O)c1C
InChIInChI=1S/C22H21NO2/c1-13-17(11-24)7-5-9-19(13)21-15(3)23-16(4)22(21)20-10-6-8-18(12-25)14(20)2/h5-12,23H,1-4H3
InChIKeyUQBNESDUKZMPFP-UHFFFAOYSA-N
MW331.41 g/mol
LogP5.21
Rot. Bonds4

About 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde

3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde (PubChem CID 10806410) has the molecular formula C22H21NO2 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde
PubChem CID10806410
Molecular FormulaC22H21NO2
Molecular Weight331.41 g/mol
Exact Mass331.16
IUPAC Name3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde
SMILESCc1[nH]c(C)c(-c2cccc(C=O)c2C)c1-c1cccc(C=O)c1C
InChIInChI=1S/C22H21NO2/c1-13-17(11-24)7-5-9-19(13)21-15(3)23-16(4)22(21)20-10-6-8-18(12-25)14(20)2/h5-12,23H,1-4H3
InChIKeyUQBNESDUKZMPFP-UHFFFAOYSA-N
XLogP5.21
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde?
The IUPAC name of 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde (CID 10806410) is 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde?
The canonical SMILES for 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde is Cc1[nH]c(C)c(-c2cccc(C=O)c2C)c1-c1cccc(C=O)c1C.
What is the InChIKey of 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde?
The InChIKey is UQBNESDUKZMPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-13-17(11-24)7-5-9-19(13)21-15(3)23-16(4)22(21)20-10-6-8-18(12-25)14(20)2/h5-12,23H,1-4H3.
What are the key properties of 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde?
3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde has a molecular weight of 331.41 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-formyl-2-methylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 10806410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).