2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol

C25H35NO3 — CID 44523051

IUPAC2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)CC2(O)c1ccccn1
InChIInChI=1S/C25H35NO3/c1-6-7-8-11-17(2)18(3)19-14-20(27)23-21(15-19)29-24(4,5)16-25(23,28)22-12-9-10-13-26-22/h9-10,12-15,17-18,27-28H,6-8,11,16H2,1-5H3
InChIKeyWIRCBXZDSUNBRT-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.90
Rot. Bonds7

About 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol

2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol (PubChem CID 44523051) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol.

Molecular Properties

Compound Name2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol
PubChem CID44523051
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)CC2(O)c1ccccn1
InChIInChI=1S/C25H35NO3/c1-6-7-8-11-17(2)18(3)19-14-20(27)23-21(15-19)29-24(4,5)16-25(23,28)22-12-9-10-13-26-22/h9-10,12-15,17-18,27-28H,6-8,11,16H2,1-5H3
InChIKeyWIRCBXZDSUNBRT-UHFFFAOYSA-N
XLogP5.90
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-5,6-Dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol
CID 135508231
3-(2-Hydroxy-4-methoxybenzylidene)anabaseine
CID 135524501
2-[3-(Pyridin-2-ylmethoxy)phenyl]heptan-2-ol
CID 14349154
2,2-Dimethyl-7-octan-2-yl-4-pyridin-4-ylchromen-5-ol
CID 44522939
5,5-Dimethyl-8-(3-methyloctan-2-yl)chromeno[3,4-c]pyridin-10-ol;hydrochloride
CID 135624410
7-(1,2-Dimethylheptyl)-2,2-dimethyl-4-(4-pyridinyl)-2H-1-benzopyran-5-ol
CID 71885
(E)-2-((diethylamino)methyl)-5-(2-(2,2,8-trimethyl-4H-[1,3]-dioxino[4,5-c]pyridin-5-yl)vinyl)phenol (8b)
CID 126842843
2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(2-methylpyrazol-3-yl)-3H-chromene-4,5-diol
CID 21789776
2,2-dimethyl-7-pentyl-4-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride
CID 44522652
2,2-dimethyl-7-pentyl-4-[1-(quinolin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-3,4-dihydrochromen-5-ol;hydrate;hydrochloride
CID 44522654
4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride
CID 44523006
[2,2-Dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-4-ylchromen-5-yl] carbamate
CID 44523171

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol?
The IUPAC name of 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol (CID 44523051) is 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol.
What is the SMILES notation for 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol?
The canonical SMILES for 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol is CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)CC2(O)c1ccccn1.
What is the InChIKey of 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol?
The InChIKey is WIRCBXZDSUNBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-6-7-8-11-17(2)18(3)19-14-20(27)23-21(15-19)29-24(4,5)16-25(23,28)22-12-9-10-13-26-22/h9-10,12-15,17-18,27-28H,6-8,11,16H2,1-5H3.
What are the key properties of 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol?
2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol has a molecular weight of 397.56 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-pyridin-2-yl-3H-chromene-4,5-diol is sourced from PubChem (CID 44523051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).