3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde

C32H39N3O7S — CID 159894638

IUPAC3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde
SMILESCCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C=O)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C32H39N3O7S/c1-6-13-40-25-17-26(41-14-8-7-12-33(2)3)19-27(18-25)42-31-20-30-29(34(4)32(37)35(30)5)16-24(31)22-43(38,39)28-11-9-10-23(15-28)21-36/h9-11,15-21H,6-8,12-14,22H2,1-5H3
InChIKeyGDWFLSJRWBHZJP-UHFFFAOYSA-N
MW609.75 g/mol
LogP4.97
Rot. Bonds15

About 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde

3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde (PubChem CID 159894638) has the molecular formula C32H39N3O7S and a molecular weight of 609.75 g/mol. Its IUPAC name is 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde.

Molecular Properties

Compound Name3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde
PubChem CID159894638
Molecular FormulaC32H39N3O7S
Molecular Weight609.75 g/mol
Exact Mass609.25
IUPAC Name3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde
SMILESCCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C=O)c2)n(C)c(=O)n3C)c1
InChIInChI=1S/C32H39N3O7S/c1-6-13-40-25-17-26(41-14-8-7-12-33(2)3)19-27(18-25)42-31-20-30-29(34(4)32(37)35(30)5)16-24(31)22-43(38,39)28-11-9-10-23(15-28)21-36/h9-11,15-21H,6-8,12-14,22H2,1-5H3
InChIKeyGDWFLSJRWBHZJP-UHFFFAOYSA-N
XLogP4.97
TPSA109.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde?
The IUPAC name of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde (CID 159894638) is 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde.
What is the SMILES notation for 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde?
The canonical SMILES for 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde is CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2CS(=O)(=O)c2cccc(C=O)c2)n(C)c(=O)n3C)c1.
What is the InChIKey of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde?
The InChIKey is GDWFLSJRWBHZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7S/c1-6-13-40-25-17-26(41-14-8-7-12-33(2)3)19-27(18-25)42-31-20-30-29(34(4)32(37)35(30)5)16-24(31)22-43(38,39)28-11-9-10-23(15-28)21-36/h9-11,15-21H,6-8,12-14,22H2,1-5H3.
What are the key properties of 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde?
3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde has a molecular weight of 609.75 g/mol, XLogP of 4.97, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]methylsulfonyl]benzaldehyde is sourced from PubChem (CID 159894638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).