(2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H41F2NO5 — CID 126601909

IUPAC(2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C41H41F2NO5/c1-26-36(30-10-18-34(19-11-30)47-24-22-28-6-14-32(42)15-7-28)38(37(27(2)44-26)39(40(45)46)49-41(3,4)5)31-12-20-35(21-13-31)48-25-23-29-8-16-33(43)17-9-29/h6-21,39H,22-25H2,1-5H3,(H,45,46)/t39-/m0/s1
InChIKeyQPCWUOIHHYXFNX-KDXMTYKHSA-N
MW665.78 g/mol
LogP9.49
Rot. Bonds13

About (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601909) has the molecular formula C41H41F2NO5 and a molecular weight of 665.78 g/mol. Its IUPAC name is (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126601909
Molecular FormulaC41H41F2NO5
Molecular Weight665.78 g/mol
Exact Mass665.30
IUPAC Name(2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C41H41F2NO5/c1-26-36(30-10-18-34(19-11-30)47-24-22-28-6-14-32(42)15-7-28)38(37(27(2)44-26)39(40(45)46)49-41(3,4)5)31-12-20-35(21-13-31)48-25-23-29-8-16-33(43)17-9-29/h6-21,39H,22-25H2,1-5H3,(H,45,46)/t39-/m0/s1
InChIKeyQPCWUOIHHYXFNX-KDXMTYKHSA-N
XLogP9.49
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601909) is (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QPCWUOIHHYXFNX-KDXMTYKHSA-N. The full InChI is InChI=1S/C41H41F2NO5/c1-26-36(30-10-18-34(19-11-30)47-24-22-28-6-14-32(42)15-7-28)38(37(27(2)44-26)39(40(45)46)49-41(3,4)5)31-12-20-35(21-13-31)48-25-23-29-8-16-33(43)17-9-29/h6-21,39H,22-25H2,1-5H3,(H,45,46)/t39-/m0/s1.
What are the key properties of (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 665.78 g/mol, XLogP of 9.49, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4,5-bis[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126601909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).