ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate

C38H44FNO6 — CID 19010752

IUPACethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate
SMILESCCCCC(Oc1ccc(C(=O)c2cc(CCCC(=O)OCC)n3ccccc23)cc1)c1ccc(C(OC(C)=O)C(C)C)cc1F
InChIInChI=1S/C38H44FNO6/c1-6-8-14-35(31-21-18-28(23-33(31)39)38(25(3)4)45-26(5)41)46-30-19-16-27(17-20-30)37(43)32-24-29(12-11-15-36(42)44-7-2)40-22-10-9-13-34(32)40/h9-10,13,16-25,35,38H,6-8,11-12,14-15H2,1-5H3
InChIKeyGIHISJNMFXYYEP-UHFFFAOYSA-N
MW629.77 g/mol
LogP8.77
Rot. Bonds16

About ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate

ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate (PubChem CID 19010752) has the molecular formula C38H44FNO6 and a molecular weight of 629.77 g/mol. Its IUPAC name is ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate
PubChem CID19010752
Molecular FormulaC38H44FNO6
Molecular Weight629.77 g/mol
Exact Mass629.32
IUPAC Nameethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate
SMILESCCCCC(Oc1ccc(C(=O)c2cc(CCCC(=O)OCC)n3ccccc23)cc1)c1ccc(C(OC(C)=O)C(C)C)cc1F
InChIInChI=1S/C38H44FNO6/c1-6-8-14-35(31-21-18-28(23-33(31)39)38(25(3)4)45-26(5)41)46-30-19-16-27(17-20-30)37(43)32-24-29(12-11-15-36(42)44-7-2)40-22-10-9-13-34(32)40/h9-10,13,16-25,35,38H,6-8,11-12,14-15H2,1-5H3
InChIKeyGIHISJNMFXYYEP-UHFFFAOYSA-N
XLogP8.77
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate?
The IUPAC name of ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate (CID 19010752) is ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate is CCCCC(Oc1ccc(C(=O)c2cc(CCCC(=O)OCC)n3ccccc23)cc1)c1ccc(C(OC(C)=O)C(C)C)cc1F.
What is the InChIKey of ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate?
The InChIKey is GIHISJNMFXYYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44FNO6/c1-6-8-14-35(31-21-18-28(23-33(31)39)38(25(3)4)45-26(5)41)46-30-19-16-27(17-20-30)37(43)32-24-29(12-11-15-36(42)44-7-2)40-22-10-9-13-34(32)40/h9-10,13,16-25,35,38H,6-8,11-12,14-15H2,1-5H3.
What are the key properties of ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate?
ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate has a molecular weight of 629.77 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[4-[1-[4-(1-acetyloxy-2-methylpropyl)-2-fluorophenyl]pentoxy]benzoyl]indolizin-3-yl]butanoate is sourced from PubChem (CID 19010752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).