1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol

C26H29F2N3O3 — CID 69192560

IUPAC1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol
SMILESCOc1cnc2cccc(C(O)(CO)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H29F2N3O3/c1-34-24-15-30-23-6-2-5-21(25(23)31-24)26(33,16-32)18-7-10-20(11-8-18)29-13-3-4-17-14-19(27)9-12-22(17)28/h2-6,9,12,14-15,18,20,29,32-33H,7-8,10-11,13,16H2,1H3/b4-3+
InChIKeyVRTMPDGFIPFKDO-ONEGZZNKSA-N
MW469.53 g/mol
LogP3.96
Rot. Bonds8

About 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol

1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol (PubChem CID 69192560) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol
PubChem CID69192560
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol
SMILESCOc1cnc2cccc(C(O)(CO)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H29F2N3O3/c1-34-24-15-30-23-6-2-5-21(25(23)31-24)26(33,16-32)18-7-10-20(11-8-18)29-13-3-4-17-14-19(27)9-12-22(17)28/h2-6,9,12,14-15,18,20,29,32-33H,7-8,10-11,13,16H2,1H3/b4-3+
InChIKeyVRTMPDGFIPFKDO-ONEGZZNKSA-N
XLogP3.96
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
The IUPAC name of 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol (CID 69192560) is 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol.
What is the SMILES notation for 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
The canonical SMILES for 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol is COc1cnc2cccc(C(O)(CO)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1.
What is the InChIKey of 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
The InChIKey is VRTMPDGFIPFKDO-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-34-24-15-30-23-6-2-5-21(25(23)31-24)26(33,16-32)18-7-10-20(11-8-18)29-13-3-4-17-14-19(27)9-12-22(17)28/h2-6,9,12,14-15,18,20,29,32-33H,7-8,10-11,13,16H2,1H3/b4-3+.
What are the key properties of 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol?
1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol has a molecular weight of 469.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-1-(3-methoxyquinoxalin-5-yl)ethane-1,2-diol is sourced from PubChem (CID 69192560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).