ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate

C29H25F2NO3 — CID 67646788

IUPACethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
SMILESCCOC(=O)c1ccccc1CCC(O)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1
InChIInChI=1S/C29H25F2NO3/c1-2-35-29(34)24-9-4-3-7-20(24)12-15-28(33)22-8-5-6-19(16-22)10-13-23-14-11-21-17-25(30)26(31)18-27(21)32-23/h3-11,13-14,16-18,28,33H,2,12,15H2,1H3/b13-10+
InChIKeyRJMSIWCOYANILO-JLHYYAGUSA-N
MW473.52 g/mol
LogP6.53
Rot. Bonds8

About ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate

ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate (PubChem CID 67646788) has the molecular formula C29H25F2NO3 and a molecular weight of 473.52 g/mol. Its IUPAC name is ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
PubChem CID67646788
Molecular FormulaC29H25F2NO3
Molecular Weight473.52 g/mol
Exact Mass473.18
IUPAC Nameethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
SMILESCCOC(=O)c1ccccc1CCC(O)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1
InChIInChI=1S/C29H25F2NO3/c1-2-35-29(34)24-9-4-3-7-20(24)12-15-28(33)22-8-5-6-19(16-22)10-13-23-14-11-21-17-25(30)26(31)18-27(21)32-23/h3-11,13-14,16-18,28,33H,2,12,15H2,1H3/b13-10+
InChIKeyRJMSIWCOYANILO-JLHYYAGUSA-N
XLogP6.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate?
The IUPAC name of ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate (CID 67646788) is ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate.
What is the SMILES notation for ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate?
The canonical SMILES for ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate is CCOC(=O)c1ccccc1CCC(O)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1.
What is the InChIKey of ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate?
The InChIKey is RJMSIWCOYANILO-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H25F2NO3/c1-2-35-29(34)24-9-4-3-7-20(24)12-15-28(33)22-8-5-6-19(16-22)10-13-23-14-11-21-17-25(30)26(31)18-27(21)32-23/h3-11,13-14,16-18,28,33H,2,12,15H2,1H3/b13-10+.
What are the key properties of ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate?
ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate has a molecular weight of 473.52 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate is sourced from PubChem (CID 67646788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).