2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate

C25H35NO4S — CID 171550021

IUPAC2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate
SMILESCCCN(CCC)Sc1ccc(-c2ccc(CCCC(=O)OCC(O)CO)cc2)cc1
InChIInChI=1S/C25H35NO4S/c1-3-16-26(17-4-2)31-24-14-12-22(13-15-24)21-10-8-20(9-11-21)6-5-7-25(29)30-19-23(28)18-27/h8-15,23,27-28H,3-7,16-19H2,1-2H3
InChIKeySHJIPJVLJJHQBT-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.70
Rot. Bonds14

About 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate

2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate (PubChem CID 171550021) has the molecular formula C25H35NO4S and a molecular weight of 445.63 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate
PubChem CID171550021
Molecular FormulaC25H35NO4S
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate
SMILESCCCN(CCC)Sc1ccc(-c2ccc(CCCC(=O)OCC(O)CO)cc2)cc1
InChIInChI=1S/C25H35NO4S/c1-3-16-26(17-4-2)31-24-14-12-22(13-15-24)21-10-8-20(9-11-21)6-5-7-25(29)30-19-23(28)18-27/h8-15,23,27-28H,3-7,16-19H2,1-2H3
InChIKeySHJIPJVLJJHQBT-UHFFFAOYSA-N
XLogP4.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate
CID 171550025
4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoic acid
CID 171550019
2,3-dihydroxypropyl 4-[4-(4-sulfamoylphenyl)phenyl]butanoate
CID 171550008
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl butanoate
CID 175822551
[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
CID 164815624
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate?
The IUPAC name of 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate (CID 171550021) is 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate?
The canonical SMILES for 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate is CCCN(CCC)Sc1ccc(-c2ccc(CCCC(=O)OCC(O)CO)cc2)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate?
The InChIKey is SHJIPJVLJJHQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4S/c1-3-16-26(17-4-2)31-24-14-12-22(13-15-24)21-10-8-20(9-11-21)6-5-7-25(29)30-19-23(28)18-27/h8-15,23,27-28H,3-7,16-19H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate?
2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate has a molecular weight of 445.63 g/mol, XLogP of 4.70, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-[4-[4-(dipropylamino)sulfanylphenyl]phenyl]butanoate is sourced from PubChem (CID 171550021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).