(5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione

C27H31F2NO5 — CID 54580274

IUPAC(5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione
SMILESCCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIInChI=1S/C27H31F2NO5/c1-2-5-20-16-19(18-10-12-27(28,29)13-11-18)8-9-23(20)34-15-4-14-33-22-7-3-6-21(17-22)24-25(31)30-26(32)35-24/h3,6-9,16-18,24H,2,4-5,10-15H2,1H3,(H,30,31,32)/t24-/m0/s1
InChIKeyNSYZQVZYLLYVJH-DEOSSOPVSA-N
MW487.54 g/mol
LogP6.09
Rot. Bonds10

About (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione

(5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione (PubChem CID 54580274) has the molecular formula C27H31F2NO5 and a molecular weight of 487.54 g/mol. Its IUPAC name is (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione
PubChem CID54580274
Molecular FormulaC27H31F2NO5
Molecular Weight487.54 g/mol
Exact Mass487.22
IUPAC Name(5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione
SMILESCCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1
InChIInChI=1S/C27H31F2NO5/c1-2-5-20-16-19(18-10-12-27(28,29)13-11-18)8-9-23(20)34-15-4-14-33-22-7-3-6-21(17-22)24-25(31)30-26(32)35-24/h3,6-9,16-18,24H,2,4-5,10-15H2,1H3,(H,30,31,32)/t24-/m0/s1
InChIKeyNSYZQVZYLLYVJH-DEOSSOPVSA-N
XLogP6.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione (CID 54580274) is (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione is CCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc([C@@H]2OC(=O)NC2=O)c1.
What is the InChIKey of (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is NSYZQVZYLLYVJH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31F2NO5/c1-2-5-20-16-19(18-10-12-27(28,29)13-11-18)8-9-23(20)34-15-4-14-33-22-7-3-6-21(17-22)24-25(31)30-26(32)35-24/h3,6-9,16-18,24H,2,4-5,10-15H2,1H3,(H,30,31,32)/t24-/m0/s1.
What are the key properties of (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione?
(5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 487.54 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-[3-[4-(4,4-difluorocyclohexyl)-2-propylphenoxy]propoxy]phenyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 54580274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).