3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine

C30H40F5NO2S — CID 58666028

IUPAC3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine
SMILESCOc1ccc2c(c1)OC[C@](C)(c1cccnc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H40F5NO2S/c1-28(23-12-10-17-36-21-23)22-38-27-20-24(37-2)14-15-25(27)26(28)13-8-6-4-3-5-7-9-18-39-19-11-16-29(31,32)30(33,34)35/h10,12,14-15,17,20-21,26H,3-9,11,13,16,18-19,22H2,1-2H3/t26-,28-/m1/s1
InChIKeyBUAVPLAXBDXPDZ-IXCJQBJRSA-N
MW573.71 g/mol
LogP9.36
Rot. Bonds16

About 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine

3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine (PubChem CID 58666028) has the molecular formula C30H40F5NO2S and a molecular weight of 573.71 g/mol. Its IUPAC name is 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine.

Molecular Properties

Compound Name3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine
PubChem CID58666028
Molecular FormulaC30H40F5NO2S
Molecular Weight573.71 g/mol
Exact Mass573.27
IUPAC Name3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine
SMILESCOc1ccc2c(c1)OC[C@](C)(c1cccnc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C30H40F5NO2S/c1-28(23-12-10-17-36-21-23)22-38-27-20-24(37-2)14-15-25(27)26(28)13-8-6-4-3-5-7-9-18-39-19-11-16-29(31,32)30(33,34)35/h10,12,14-15,17,20-21,26H,3-9,11,13,16,18-19,22H2,1-2H3/t26-,28-/m1/s1
InChIKeyBUAVPLAXBDXPDZ-IXCJQBJRSA-N
XLogP9.36
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine?
The IUPAC name of 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine (CID 58666028) is 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine.
What is the SMILES notation for 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine?
The canonical SMILES for 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine is COc1ccc2c(c1)OC[C@](C)(c1cccnc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine?
The InChIKey is BUAVPLAXBDXPDZ-IXCJQBJRSA-N. The full InChI is InChI=1S/C30H40F5NO2S/c1-28(23-12-10-17-36-21-23)22-38-27-20-24(37-2)14-15-25(27)26(28)13-8-6-4-3-5-7-9-18-39-19-11-16-29(31,32)30(33,34)35/h10,12,14-15,17,20-21,26H,3-9,11,13,16,18-19,22H2,1-2H3/t26-,28-/m1/s1.
What are the key properties of 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine?
3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine has a molecular weight of 573.71 g/mol, XLogP of 9.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine is sourced from PubChem (CID 58666028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).