5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine

C32H44F5NO3S — CID 22033051

IUPAC5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine
SMILESCOc1ccc(C2(C)COc3cc(OC)ccc3C2CCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H44F5NO3S/c1-30(24-11-13-25(39-3)14-12-24)23-41-29-22-26(40-4)15-16-27(29)28(30)10-6-5-7-18-38(2)19-9-21-42-20-8-17-31(33,34)32(35,36)37/h11-16,22,28H,5-10,17-21,23H2,1-4H3
InChIKeyATWLSCRFDAUFPG-UHFFFAOYSA-N
MW617.76 g/mol
LogP8.73
Rot. Bonds17

About 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine

5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine (PubChem CID 22033051) has the molecular formula C32H44F5NO3S and a molecular weight of 617.76 g/mol. Its IUPAC name is 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine.

Molecular Properties

Compound Name5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine
PubChem CID22033051
Molecular FormulaC32H44F5NO3S
Molecular Weight617.76 g/mol
Exact Mass617.30
IUPAC Name5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine
SMILESCOc1ccc(C2(C)COc3cc(OC)ccc3C2CCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H44F5NO3S/c1-30(24-11-13-25(39-3)14-12-24)23-41-29-22-26(40-4)15-16-27(29)28(30)10-6-5-7-18-38(2)19-9-21-42-20-8-17-31(33,34)32(35,36)37/h11-16,22,28H,5-10,17-21,23H2,1-4H3
InChIKeyATWLSCRFDAUFPG-UHFFFAOYSA-N
XLogP8.73
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine?
The IUPAC name of 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine (CID 22033051) is 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine.
What is the SMILES notation for 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine?
The canonical SMILES for 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine is COc1ccc(C2(C)COc3cc(OC)ccc3C2CCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine?
The InChIKey is ATWLSCRFDAUFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F5NO3S/c1-30(24-11-13-25(39-3)14-12-24)23-41-29-22-26(40-4)15-16-27(29)28(30)10-6-5-7-18-38(2)19-9-21-42-20-8-17-31(33,34)32(35,36)37/h11-16,22,28H,5-10,17-21,23H2,1-4H3.
What are the key properties of 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine?
5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine has a molecular weight of 617.76 g/mol, XLogP of 8.73, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine is sourced from PubChem (CID 22033051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).