ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

C40H45FN2O5 — CID 86709828

IUPACethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)c1ccc2c(n1)CCCC2N(CCc1ccccc1OCc1ccc(CCc2ccc(F)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H45FN2O5/c1-5-46-38(44)35-24-23-33-34(42-35)10-8-11-36(33)43(39(45)48-40(2,3)4)26-25-31-9-6-7-12-37(31)47-27-30-17-15-28(16-18-30)13-14-29-19-21-32(41)22-20-29/h6-7,9,12,15-24,36H,5,8,10-11,13-14,25-27H2,1-4H3
InChIKeyOQFARGBCTQYWNG-UHFFFAOYSA-N
MW652.81 g/mol
LogP8.62
Rot. Bonds12

About ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate

ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (PubChem CID 86709828) has the molecular formula C40H45FN2O5 and a molecular weight of 652.81 g/mol. Its IUPAC name is ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
PubChem CID86709828
Molecular FormulaC40H45FN2O5
Molecular Weight652.81 g/mol
Exact Mass652.33
IUPAC Nameethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate
SMILESCCOC(=O)c1ccc2c(n1)CCCC2N(CCc1ccccc1OCc1ccc(CCc2ccc(F)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H45FN2O5/c1-5-46-38(44)35-24-23-33-34(42-35)10-8-11-36(33)43(39(45)48-40(2,3)4)26-25-31-9-6-7-12-37(31)47-27-30-17-15-28(16-18-30)13-14-29-19-21-32(41)22-20-29/h6-7,9,12,15-24,36H,5,8,10-11,13-14,25-27H2,1-4H3
InChIKeyOQFARGBCTQYWNG-UHFFFAOYSA-N
XLogP8.62
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.81
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
The IUPAC name of ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate (CID 86709828) is ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is CCOC(=O)c1ccc2c(n1)CCCC2N(CCc1ccccc1OCc1ccc(CCc2ccc(F)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
The InChIKey is OQFARGBCTQYWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN2O5/c1-5-46-38(44)35-24-23-33-34(42-35)10-8-11-36(33)43(39(45)48-40(2,3)4)26-25-31-9-6-7-12-37(31)47-27-30-17-15-28(16-18-30)13-14-29-19-21-32(41)22-20-29/h6-7,9,12,15-24,36H,5,8,10-11,13-14,25-27H2,1-4H3.
What are the key properties of ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate?
ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate has a molecular weight of 652.81 g/mol, XLogP of 8.62, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 86709828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).