4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde

C31H33I2NO3 — CID 24812363

IUPAC4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCCCCc1oc2ccccc2c1C1(OCCN2CCCC2)C=C(c2cc(I)cc(I)c2)C(C=O)=CC1
InChIInChI=1S/C31H33I2NO3/c1-2-3-9-29-30(26-8-4-5-10-28(26)37-29)31(36-16-15-34-13-6-7-14-34)12-11-22(21-35)27(20-31)23-17-24(32)19-25(33)18-23/h4-5,8,10-11,17-21H,2-3,6-7,9,12-16H2,1H3
InChIKeyVRPSQOQMDKFJJT-UHFFFAOYSA-N
MW721.42 g/mol
LogP7.90
Rot. Bonds10

About 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde

4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 24812363) has the molecular formula C31H33I2NO3 and a molecular weight of 721.42 g/mol. Its IUPAC name is 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID24812363
Molecular FormulaC31H33I2NO3
Molecular Weight721.42 g/mol
Exact Mass721.05
IUPAC Name4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde
SMILESCCCCc1oc2ccccc2c1C1(OCCN2CCCC2)C=C(c2cc(I)cc(I)c2)C(C=O)=CC1
InChIInChI=1S/C31H33I2NO3/c1-2-3-9-29-30(26-8-4-5-10-28(26)37-29)31(36-16-15-34-13-6-7-14-34)12-11-22(21-35)27(20-31)23-17-24(32)19-25(33)18-23/h4-5,8,10-11,17-21H,2-3,6-7,9,12-16H2,1H3
InChIKeyVRPSQOQMDKFJJT-UHFFFAOYSA-N
XLogP7.90
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.42
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde (CID 24812363) is 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde is CCCCc1oc2ccccc2c1C1(OCCN2CCCC2)C=C(c2cc(I)cc(I)c2)C(C=O)=CC1.
What is the InChIKey of 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is VRPSQOQMDKFJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33I2NO3/c1-2-3-9-29-30(26-8-4-5-10-28(26)37-29)31(36-16-15-34-13-6-7-14-34)12-11-22(21-35)27(20-31)23-17-24(32)19-25(33)18-23/h4-5,8,10-11,17-21H,2-3,6-7,9,12-16H2,1H3.
What are the key properties of 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde?
4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 721.42 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyl-1-benzofuran-3-yl)-6-(3,5-diiodophenyl)-4-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 24812363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).