2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol

C26H35NO2 — CID 135925080

IUPAC2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)CC2=Cc1ccncc1
InChIInChI=1S/C26H35NO2/c1-6-7-8-9-18(2)19(3)21-15-23(28)25-22(14-20-10-12-27-13-11-20)17-26(4,5)29-24(25)16-21/h10-16,18-19,28H,6-9,17H2,1-5H3
InChIKeyDZEVGQNMYQJZHC-UHFFFAOYSA-N
MW393.57 g/mol
LogP7.21
Rot. Bonds7

About 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol

2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol (PubChem CID 135925080) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol.

Molecular Properties

Compound Name2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol
PubChem CID135925080
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)CC2=Cc1ccncc1
InChIInChI=1S/C26H35NO2/c1-6-7-8-9-18(2)19(3)21-15-23(28)25-22(14-20-10-12-27-13-11-20)17-26(4,5)29-24(25)16-21/h10-16,18-19,28H,6-9,17H2,1-5H3
InChIKeyDZEVGQNMYQJZHC-UHFFFAOYSA-N
XLogP7.21
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol?
The IUPAC name of 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol (CID 135925080) is 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol.
What is the SMILES notation for 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol?
The canonical SMILES for 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol is CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)CC2=Cc1ccncc1.
What is the InChIKey of 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol?
The InChIKey is DZEVGQNMYQJZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO2/c1-6-7-8-9-18(2)19(3)21-15-23(28)25-22(14-20-10-12-27-13-11-20)17-26(4,5)29-24(25)16-21/h10-16,18-19,28H,6-9,17H2,1-5H3.
What are the key properties of 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol?
2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol has a molecular weight of 393.57 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(3-methyloctan-2-yl)-4-(pyridin-4-ylmethylidene)-3H-chromen-5-ol is sourced from PubChem (CID 135925080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).