5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid

C42H40F2N2O5 — CID 73058305

IUPAC5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)c1ccc(CCN(CCc2cc(F)ccc2OCc2ccc(CCc3ccc(F)cc3)cc2)C2CCCc3nc(C(=O)O)ccc32)cc1
InChIInChI=1S/C42H40F2N2O5/c43-34-16-12-29(13-17-34)5-4-28-6-8-31(9-7-28)27-51-40-21-18-35(44)26-33(40)23-25-46(24-22-30-10-14-32(15-11-30)41(47)48)39-3-1-2-37-36(39)19-20-38(45-37)42(49)50/h6-21,26,39H,1-5,22-25,27H2,(H,47,48)(H,49,50)
InChIKeyCVAMQEBFCDFRKK-UHFFFAOYSA-N
MW690.79 g/mol
LogP8.29
Rot. Bonds15

About 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid

5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid (PubChem CID 73058305) has the molecular formula C42H40F2N2O5 and a molecular weight of 690.79 g/mol. Its IUPAC name is 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
PubChem CID73058305
Molecular FormulaC42H40F2N2O5
Molecular Weight690.79 g/mol
Exact Mass690.29
IUPAC Name5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)c1ccc(CCN(CCc2cc(F)ccc2OCc2ccc(CCc3ccc(F)cc3)cc2)C2CCCc3nc(C(=O)O)ccc32)cc1
InChIInChI=1S/C42H40F2N2O5/c43-34-16-12-29(13-17-34)5-4-28-6-8-31(9-7-28)27-51-40-21-18-35(44)26-33(40)23-25-46(24-22-30-10-14-32(15-11-30)41(47)48)39-3-1-2-37-36(39)19-20-38(45-37)42(49)50/h6-21,26,39H,1-5,22-25,27H2,(H,47,48)(H,49,50)
InChIKeyCVAMQEBFCDFRKK-UHFFFAOYSA-N
XLogP8.29
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid (CID 73058305) is 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid is O=C(O)c1ccc(CCN(CCc2cc(F)ccc2OCc2ccc(CCc3ccc(F)cc3)cc2)C2CCCc3nc(C(=O)O)ccc32)cc1.
What is the InChIKey of 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is CVAMQEBFCDFRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N2O5/c43-34-16-12-29(13-17-34)5-4-28-6-8-31(9-7-28)27-51-40-21-18-35(44)26-33(40)23-25-46(24-22-30-10-14-32(15-11-30)41(47)48)39-3-1-2-37-36(39)19-20-38(45-37)42(49)50/h6-21,26,39H,1-5,22-25,27H2,(H,47,48)(H,49,50).
What are the key properties of 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid?
5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 690.79 g/mol, XLogP of 8.29, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-carboxyphenyl)ethyl-[2-[5-fluoro-2-[[4-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 73058305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).