1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C25H25ClFNO5 — CID 58438866

IUPAC1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCOc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)cc1Cl
InChIInChI=1S/C25H25ClFNO5/c1-2-31-23-6-5-16(9-21(23)26)14-32-19-10-22(27)20-8-17(15-33-24(20)11-19)12-28-7-3-4-18(13-28)25(29)30/h4-6,8-11H,2-3,7,12-15H2,1H3,(H,29,30)
InChIKeyJUCYOOHOYPKASU-UHFFFAOYSA-N
MW473.93 g/mol
LogP4.95
Rot. Bonds8

About 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 58438866) has the molecular formula C25H25ClFNO5 and a molecular weight of 473.93 g/mol. Its IUPAC name is 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID58438866
Molecular FormulaC25H25ClFNO5
Molecular Weight473.93 g/mol
Exact Mass473.14
IUPAC Name1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCOc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)cc1Cl
InChIInChI=1S/C25H25ClFNO5/c1-2-31-23-6-5-16(9-21(23)26)14-32-19-10-22(27)20-8-17(15-33-24(20)11-19)12-28-7-3-4-18(13-28)25(29)30/h4-6,8-11H,2-3,7,12-15H2,1H3,(H,29,30)
InChIKeyJUCYOOHOYPKASU-UHFFFAOYSA-N
XLogP4.95
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 58438866) is 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is CCOc1ccc(COc2cc(F)c3c(c2)OCC(CN2CCC=C(C(=O)O)C2)=C3)cc1Cl.
What is the InChIKey of 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is JUCYOOHOYPKASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO5/c1-2-31-23-6-5-16(9-21(23)26)14-32-19-10-22(27)20-8-17(15-33-24(20)11-19)12-28-7-3-4-18(13-28)25(29)30/h4-6,8-11H,2-3,7,12-15H2,1H3,(H,29,30).
What are the key properties of 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 473.93 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(3-chloro-4-ethoxyphenyl)methoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 58438866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).