1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde

C28H28N2O6S — CID 118596099

IUPAC1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde
SMILESCCCCOc1ccc(C(=O)c2c(-n3cccc3C=O)ccn2S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C28H28N2O6S/c1-4-5-17-36-22-10-13-24(26(18-22)35-3)28(32)27-25(29-15-6-7-21(29)19-31)14-16-30(27)37(33,34)23-11-8-20(2)9-12-23/h6-16,18-19H,4-5,17H2,1-3H3
InChIKeyIJDZTLNSJFQFAD-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.06
Rot. Bonds11

About 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde

1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde (PubChem CID 118596099) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde
PubChem CID118596099
Molecular FormulaC28H28N2O6S
Molecular Weight520.61 g/mol
Exact Mass520.17
IUPAC Name1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde
SMILESCCCCOc1ccc(C(=O)c2c(-n3cccc3C=O)ccn2S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C28H28N2O6S/c1-4-5-17-36-22-10-13-24(26(18-22)35-3)28(32)27-25(29-15-6-7-21(29)19-31)14-16-30(27)37(33,34)23-11-8-20(2)9-12-23/h6-16,18-19H,4-5,17H2,1-3H3
InChIKeyIJDZTLNSJFQFAD-UHFFFAOYSA-N
XLogP5.06
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde (CID 118596099) is 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde is CCCCOc1ccc(C(=O)c2c(-n3cccc3C=O)ccn2S(=O)(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde?
The InChIKey is IJDZTLNSJFQFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-4-5-17-36-22-10-13-24(26(18-22)35-3)28(32)27-25(29-15-6-7-21(29)19-31)14-16-30(27)37(33,34)23-11-8-20(2)9-12-23/h6-16,18-19H,4-5,17H2,1-3H3.
What are the key properties of 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde?
1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde has a molecular weight of 520.61 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butoxy-2-methoxybenzoyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 118596099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).