8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene

C37H28F2O — CID 70810027

IUPAC8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene
SMILESCCC(F)(F)OCCC12c3ccccc3-c3ccc4c(c31)C(c1ccccc1)(c1ccccc1-4)c1ccccc12
InChIInChI=1S/C37H28F2O/c1-2-36(38,39)40-23-22-35-29-16-8-6-14-25(29)27-20-21-28-26-15-7-9-17-30(26)37(34(28)33(27)35,24-12-4-3-5-13-24)32-19-11-10-18-31(32)35/h3-21H,2,22-23H2,1H3
InChIKeyKJCXHLMPFGFRTB-UHFFFAOYSA-N
MW526.63 g/mol
LogP9.09
Rot. Bonds6

About 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene

8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene (PubChem CID 70810027) has the molecular formula C37H28F2O and a molecular weight of 526.63 g/mol. Its IUPAC name is 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene.

Molecular Properties

Compound Name8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene
PubChem CID70810027
Molecular FormulaC37H28F2O
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC Name8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene
SMILESCCC(F)(F)OCCC12c3ccccc3-c3ccc4c(c31)C(c1ccccc1)(c1ccccc1-4)c1ccccc12
InChIInChI=1S/C37H28F2O/c1-2-36(38,39)40-23-22-35-29-16-8-6-14-25(29)27-20-21-28-26-15-7-9-17-30(26)37(34(28)33(27)35,24-12-4-3-5-13-24)32-19-11-10-18-31(32)35/h3-21H,2,22-23H2,1H3
InChIKeyKJCXHLMPFGFRTB-UHFFFAOYSA-N
XLogP9.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene?
The IUPAC name of 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene (CID 70810027) is 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene.
What is the SMILES notation for 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene?
The canonical SMILES for 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene is CCC(F)(F)OCCC12c3ccccc3-c3ccc4c(c31)C(c1ccccc1)(c1ccccc1-4)c1ccccc12.
What is the InChIKey of 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene?
The InChIKey is KJCXHLMPFGFRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F2O/c1-2-36(38,39)40-23-22-35-29-16-8-6-14-25(29)27-20-21-28-26-15-7-9-17-30(26)37(34(28)33(27)35,24-12-4-3-5-13-24)32-19-11-10-18-31(32)35/h3-21H,2,22-23H2,1H3.
What are the key properties of 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene?
8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene has a molecular weight of 526.63 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1,1-difluoropropoxy)ethyl]-15-phenylheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9,11,13,16,18,20,22(26),23-dodecaene is sourced from PubChem (CID 70810027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).