ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate

C31H27F2NO3 — CID 70033533

IUPACethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate
SMILESCCOC(=O)CCCC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21
InChIInChI=1S/C31H27F2NO3/c1-2-36-31(35)9-5-8-25-24-7-4-3-6-22(24)19-37-30-15-11-20(16-26(25)30)10-13-23-14-12-21-17-27(32)28(33)18-29(21)34-23/h3-4,6-7,10-18,25H,2,5,8-9,19H2,1H3/b13-10+
InChIKeyVPVDOPKZVWPXII-JLHYYAGUSA-N
MW499.56 g/mol
LogP7.44
Rot. Bonds7

About ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate

ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate (PubChem CID 70033533) has the molecular formula C31H27F2NO3 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate
PubChem CID70033533
Molecular FormulaC31H27F2NO3
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Nameethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate
SMILESCCOC(=O)CCCC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21
InChIInChI=1S/C31H27F2NO3/c1-2-36-31(35)9-5-8-25-24-7-4-3-6-22(24)19-37-30-15-11-20(16-26(25)30)10-13-23-14-12-21-17-27(32)28(33)18-29(21)34-23/h3-4,6-7,10-18,25H,2,5,8-9,19H2,1H3/b13-10+
InChIKeyVPVDOPKZVWPXII-JLHYYAGUSA-N
XLogP7.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate?
The IUPAC name of ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate (CID 70033533) is ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate?
The canonical SMILES for ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate is CCOC(=O)CCCC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21.
What is the InChIKey of ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate?
The InChIKey is VPVDOPKZVWPXII-JLHYYAGUSA-N. The full InChI is InChI=1S/C31H27F2NO3/c1-2-36-31(35)9-5-8-25-24-7-4-3-6-22(24)19-37-30-15-11-20(16-26(25)30)10-13-23-14-12-21-17-27(32)28(33)18-29(21)34-23/h3-4,6-7,10-18,25H,2,5,8-9,19H2,1H3/b13-10+.
What are the key properties of ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate?
ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate has a molecular weight of 499.56 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]butanoate is sourced from PubChem (CID 70033533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).