tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate

C31H37FN2O5 — CID 89219450

IUPACtert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate
SMILESC=C(/C(F)=C\C=C/C)c1oc2ncnc(O[C@H](C)CCCCC(=O)OC(C)(C)C)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C31H37FN2O5/c1-8-9-13-24(32)21(3)28-26(22-15-17-23(36-7)18-16-22)27-29(33-19-34-30(27)38-28)37-20(2)12-10-11-14-25(35)39-31(4,5)6/h8-9,13,15-20H,3,10-12,14H2,1-2,4-7H3/b9-8-,24-13+/t20-/m1/s1
InChIKeyCJABPDJTQGKGRY-WUYGWDIISA-N
MW536.64 g/mol
LogP8.01
Rot. Bonds12

About tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate

tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate (PubChem CID 89219450) has the molecular formula C31H37FN2O5 and a molecular weight of 536.64 g/mol. Its IUPAC name is tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate.

Molecular Properties

Compound Nametert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate
PubChem CID89219450
Molecular FormulaC31H37FN2O5
Molecular Weight536.64 g/mol
Exact Mass536.27
IUPAC Nametert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate
SMILESC=C(/C(F)=C\C=C/C)c1oc2ncnc(O[C@H](C)CCCCC(=O)OC(C)(C)C)c2c1-c1ccc(OC)cc1
InChIInChI=1S/C31H37FN2O5/c1-8-9-13-24(32)21(3)28-26(22-15-17-23(36-7)18-16-22)27-29(33-19-34-30(27)38-28)37-20(2)12-10-11-14-25(35)39-31(4,5)6/h8-9,13,15-20H,3,10-12,14H2,1-2,4-7H3/b9-8-,24-13+/t20-/m1/s1
InChIKeyCJABPDJTQGKGRY-WUYGWDIISA-N
XLogP8.01
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate?
The IUPAC name of tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate (CID 89219450) is tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate.
What is the SMILES notation for tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate?
The canonical SMILES for tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate is C=C(/C(F)=C\C=C/C)c1oc2ncnc(O[C@H](C)CCCCC(=O)OC(C)(C)C)c2c1-c1ccc(OC)cc1.
What is the InChIKey of tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate?
The InChIKey is CJABPDJTQGKGRY-WUYGWDIISA-N. The full InChI is InChI=1S/C31H37FN2O5/c1-8-9-13-24(32)21(3)28-26(22-15-17-23(36-7)18-16-22)27-29(33-19-34-30(27)38-28)37-20(2)12-10-11-14-25(35)39-31(4,5)6/h8-9,13,15-20H,3,10-12,14H2,1-2,4-7H3/b9-8-,24-13+/t20-/m1/s1.
What are the key properties of tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate?
tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate has a molecular weight of 536.64 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-[6-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]oxyheptanoate is sourced from PubChem (CID 89219450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).