7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol

C27H30FNO3 — CID 122174318

IUPAC7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol
SMILESCC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)CC2(O)c1ccccn1
InChIInChI=1S/C27H30FNO3/c1-18(7-6-8-19-10-12-21(28)13-11-19)20-15-22(30)25-23(16-20)32-26(2,3)17-27(25,31)24-9-4-5-14-29-24/h4-5,9-16,18,30-31H,6-8,17H2,1-3H3
InChIKeyZOJRZGFZLZQQPO-UHFFFAOYSA-N
MW435.54 g/mol
LogP5.85
Rot. Bonds6

About 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol

7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol (PubChem CID 122174318) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol.

Molecular Properties

Compound Name7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol
PubChem CID122174318
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol
SMILESCC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)CC2(O)c1ccccn1
InChIInChI=1S/C27H30FNO3/c1-18(7-6-8-19-10-12-21(28)13-11-19)20-15-22(30)25-23(16-20)32-26(2,3)17-27(25,31)24-9-4-5-14-29-24/h4-5,9-16,18,30-31H,6-8,17H2,1-3H3
InChIKeyZOJRZGFZLZQQPO-UHFFFAOYSA-N
XLogP5.85
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol?
The IUPAC name of 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol (CID 122174318) is 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol.
What is the SMILES notation for 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol?
The canonical SMILES for 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol is CC(CCCc1ccc(F)cc1)c1cc(O)c2c(c1)OC(C)(C)CC2(O)c1ccccn1.
What is the InChIKey of 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol?
The InChIKey is ZOJRZGFZLZQQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-18(7-6-8-19-10-12-21(28)13-11-19)20-15-22(30)25-23(16-20)32-26(2,3)17-27(25,31)24-9-4-5-14-29-24/h4-5,9-16,18,30-31H,6-8,17H2,1-3H3.
What are the key properties of 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol?
7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol has a molecular weight of 435.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-fluorophenyl)pentan-2-yl]-2,2-dimethyl-4-pyridin-2-yl-3H-chromene-4,5-diol is sourced from PubChem (CID 122174318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).