4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid

C29H36FNO4 — CID 14983480

IUPAC4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid
SMILESCC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CCCC(=O)O)CC1
InChIInChI=1S/C29H36FNO4/c1-19(6-4-7-20-9-11-22(30)12-10-20)21-16-25(32)28-23-18-31(14-5-8-27(33)34)15-13-24(23)29(2,3)35-26(28)17-21/h9-12,16-17,19,32H,4-8,13-15,18H2,1-3H3,(H,33,34)
InChIKeyVZFDOUOHIPJPMT-UHFFFAOYSA-N
MW481.61 g/mol
LogP6.15
Rot. Bonds9

About 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid

4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid (PubChem CID 14983480) has the molecular formula C29H36FNO4 and a molecular weight of 481.61 g/mol. Its IUPAC name is 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid
PubChem CID14983480
Molecular FormulaC29H36FNO4
Molecular Weight481.61 g/mol
Exact Mass481.26
IUPAC Name4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid
SMILESCC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CCCC(=O)O)CC1
InChIInChI=1S/C29H36FNO4/c1-19(6-4-7-20-9-11-22(30)12-10-20)21-16-25(32)28-23-18-31(14-5-8-27(33)34)15-13-24(23)29(2,3)35-26(28)17-21/h9-12,16-17,19,32H,4-8,13-15,18H2,1-3H3,(H,33,34)
InChIKeyVZFDOUOHIPJPMT-UHFFFAOYSA-N
XLogP6.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid?
The IUPAC name of 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid (CID 14983480) is 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid.
What is the SMILES notation for 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid?
The canonical SMILES for 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid is CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CCCC(=O)O)CC1.
What is the InChIKey of 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid?
The InChIKey is VZFDOUOHIPJPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FNO4/c1-19(6-4-7-20-9-11-22(30)12-10-20)21-16-25(32)28-23-18-31(14-5-8-27(33)34)15-13-24(23)29(2,3)35-26(28)17-21/h9-12,16-17,19,32H,4-8,13-15,18H2,1-3H3,(H,33,34).
What are the key properties of 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid?
4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid has a molecular weight of 481.61 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]butanoic acid is sourced from PubChem (CID 14983480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).