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

C25H25ClFNO4 — CID 58438842

IUPAC1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCCN(CC2=Cc3c(F)cc(OCCCc4ccc(Cl)cc4)cc3OC2)C1
InChIInChI=1S/C25H25ClFNO4/c26-20-7-5-17(6-8-20)3-2-10-31-21-12-23(27)22-11-18(16-32-24(22)13-21)14-28-9-1-4-19(15-28)25(29)30/h4-8,11-13H,1-3,9-10,14-16H2,(H,29,30)
InChIKeyVEGQDVIIGUOXRG-UHFFFAOYSA-N
MW457.93 g/mol
LogP4.98
Rot. Bonds8

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

1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 58438842) has the molecular formula C25H25ClFNO4 and a molecular weight of 457.93 g/mol. Its IUPAC name is 1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID58438842
Molecular FormulaC25H25ClFNO4
Molecular Weight457.93 g/mol
Exact Mass457.15
IUPAC Name1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=CCCN(CC2=Cc3c(F)cc(OCCCc4ccc(Cl)cc4)cc3OC2)C1
InChIInChI=1S/C25H25ClFNO4/c26-20-7-5-17(6-8-20)3-2-10-31-21-12-23(27)22-11-18(16-32-24(22)13-21)14-28-9-1-4-19(15-28)25(29)30/h4-8,11-13H,1-3,9-10,14-16H2,(H,29,30)
InChIKeyVEGQDVIIGUOXRG-UHFFFAOYSA-N
XLogP4.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 58438842) is 1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is O=C(O)C1=CCCN(CC2=Cc3c(F)cc(OCCCc4ccc(Cl)cc4)cc3OC2)C1.
What is the InChIKey of 1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is VEGQDVIIGUOXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO4/c26-20-7-5-17(6-8-20)3-2-10-31-21-12-23(27)22-11-18(16-32-24(22)13-21)14-28-9-1-4-19(15-28)25(29)30/h4-8,11-13H,1-3,9-10,14-16H2,(H,29,30).
What are the key properties of 1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 457.93 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[3-(4-chlorophenyl)propoxy]-5-fluoro-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 58438842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).