ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate

C24H33NO2S — CID 171550025

IUPACethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate
SMILESCCCN(CCC)Sc1ccc(-c2ccc(CCCC(=O)OCC)cc2)cc1
InChIInChI=1S/C24H33NO2S/c1-4-18-25(19-5-2)28-23-16-14-22(15-17-23)21-12-10-20(11-13-21)8-7-9-24(26)27-6-3/h10-17H,4-9,18-19H2,1-3H3
InChIKeyBGCDSXHMENRMGH-UHFFFAOYSA-N
MW399.60 g/mol
LogP6.37
Rot. Bonds12

About ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate

ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate (PubChem CID 171550025) has the molecular formula C24H33NO2S and a molecular weight of 399.60 g/mol. Its IUPAC name is ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate
PubChem CID171550025
Molecular FormulaC24H33NO2S
Molecular Weight399.60 g/mol
Exact Mass399.22
IUPAC Nameethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate
SMILESCCCN(CCC)Sc1ccc(-c2ccc(CCCC(=O)OCC)cc2)cc1
InChIInChI=1S/C24H33NO2S/c1-4-18-25(19-5-2)28-23-16-14-22(15-17-23)21-12-10-20(11-13-21)8-7-9-24(26)27-6-3/h10-17H,4-9,18-19H2,1-3H3
InChIKeyBGCDSXHMENRMGH-UHFFFAOYSA-N
XLogP6.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate?
The IUPAC name of ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate (CID 171550025) is ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate.
What is the SMILES notation for ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate?
The canonical SMILES for ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate is CCCN(CCC)Sc1ccc(-c2ccc(CCCC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate?
The InChIKey is BGCDSXHMENRMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2S/c1-4-18-25(19-5-2)28-23-16-14-22(15-17-23)21-12-10-20(11-13-21)8-7-9-24(26)27-6-3/h10-17H,4-9,18-19H2,1-3H3.
What are the key properties of ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate?
ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate has a molecular weight of 399.60 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate is sourced from PubChem (CID 171550025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).