(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C42H50FNO8 — CID 126601936

IUPAC(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCOCCOCCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C42H50FNO8/c1-6-47-22-23-48-24-25-49-27-35-38(30-11-16-34(17-12-30)50-21-19-29-9-14-33(43)15-10-29)39(32-13-18-36-31(26-32)8-7-20-51-36)37(28(2)44-35)40(41(45)46)52-42(3,4)5/h9-18,26,40H,6-8,19-25,27H2,1-5H3,(H,45,46)/t40-/m0/s1
InChIKeyNARGCOBCTILHBV-FAIXQHPJSA-N
MW715.86 g/mol
LogP8.32
Rot. Bonds18

About (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601936) has the molecular formula C42H50FNO8 and a molecular weight of 715.86 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126601936
Molecular FormulaC42H50FNO8
Molecular Weight715.86 g/mol
Exact Mass715.35
IUPAC Name(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCOCCOCCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C42H50FNO8/c1-6-47-22-23-48-24-25-49-27-35-38(30-11-16-34(17-12-30)50-21-19-29-9-14-33(43)15-10-29)39(32-13-18-36-31(26-32)8-7-20-51-36)37(28(2)44-35)40(41(45)46)52-42(3,4)5/h9-18,26,40H,6-8,19-25,27H2,1-5H3,(H,45,46)/t40-/m0/s1
InChIKeyNARGCOBCTILHBV-FAIXQHPJSA-N
XLogP8.32
TPSA105.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601936) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCOCCOCCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NARGCOBCTILHBV-FAIXQHPJSA-N. The full InChI is InChI=1S/C42H50FNO8/c1-6-47-22-23-48-24-25-49-27-35-38(30-11-16-34(17-12-30)50-21-19-29-9-14-33(43)15-10-29)39(32-13-18-36-31(26-32)8-7-20-51-36)37(28(2)44-35)40(41(45)46)52-42(3,4)5/h9-18,26,40H,6-8,19-25,27H2,1-5H3,(H,45,46)/t40-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 715.86 g/mol, XLogP of 8.32, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-[2-(2-ethoxyethoxy)ethoxymethyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126601936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).