2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid

C32H27F2NO4 — CID 126616105

IUPAC2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(-c2cc(F)c3c(c2)C=CCO3)c1CC(=O)O
InChIInChI=1S/C32H27F2NO4/c1-19-27(18-29(36)37)31(24-16-23-4-3-14-39-32(23)28(34)17-24)30(20(2)35-19)22-7-11-26(12-8-22)38-15-13-21-5-9-25(33)10-6-21/h3-12,16-17H,13-15,18H2,1-2H3,(H,36,37)
InChIKeyUTSLLJRDMPIOGV-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.96
Rot. Bonds8

About 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid

2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 126616105) has the molecular formula C32H27F2NO4 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
PubChem CID126616105
Molecular FormulaC32H27F2NO4
Molecular Weight527.57 g/mol
Exact Mass527.19
IUPAC Name2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCc1nc(C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(-c2cc(F)c3c(c2)C=CCO3)c1CC(=O)O
InChIInChI=1S/C32H27F2NO4/c1-19-27(18-29(36)37)31(24-16-23-4-3-14-39-32(23)28(34)17-24)30(20(2)35-19)22-7-11-26(12-8-22)38-15-13-21-5-9-25(33)10-6-21/h3-12,16-17H,13-15,18H2,1-2H3,(H,36,37)
InChIKeyUTSLLJRDMPIOGV-UHFFFAOYSA-N
XLogP6.96
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid (CID 126616105) is 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid is Cc1nc(C)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(-c2cc(F)c3c(c2)C=CCO3)c1CC(=O)O.
What is the InChIKey of 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The InChIKey is UTSLLJRDMPIOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2NO4/c1-19-27(18-29(36)37)31(24-16-23-4-3-14-39-32(23)28(34)17-24)30(20(2)35-19)22-7-11-26(12-8-22)38-15-13-21-5-9-25(33)10-6-21/h3-12,16-17H,13-15,18H2,1-2H3,(H,36,37).
What are the key properties of 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid?
2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 527.57 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126616105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).