CID 89408941

C20H25BO2 — CID 89408941

IUPAC—
SMILES[B]Cc1cc(C(C)(C)C)cc(Oc2cc(C)c(C)c(C)c2)c1O
InChIInChI=1S/C20H25BO2/c1-12-7-17(8-13(2)14(12)3)23-18-10-16(20(4,5)6)9-15(11-21)19(18)22/h7-10,22H,11H2,1-6H3
InChIKeySTJCHUXKFHVABC-UHFFFAOYSA-N
MW308.23 g/mol
LogP5.08
Rot. Bonds3

About CID 89408941

CID 89408941 (PubChem CID 89408941) has the molecular formula C20H25BO2 and a molecular weight of 308.23 g/mol.

Molecular Properties

Compound NameCID 89408941
PubChem CID89408941
Molecular FormulaC20H25BO2
Molecular Weight308.23 g/mol
Exact Mass308.19
IUPAC Name—
SMILES[B]Cc1cc(C(C)(C)C)cc(Oc2cc(C)c(C)c(C)c2)c1O
InChIInChI=1S/C20H25BO2/c1-12-7-17(8-13(2)14(12)3)23-18-10-16(20(4,5)6)9-15(11-21)19(18)22/h7-10,22H,11H2,1-6H3
InChIKeySTJCHUXKFHVABC-UHFFFAOYSA-N
XLogP5.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.23
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89408941?
The IUPAC name of CID 89408941 (CID 89408941) is not available.
What is the SMILES notation for CID 89408941?
The canonical SMILES for CID 89408941 is [B]Cc1cc(C(C)(C)C)cc(Oc2cc(C)c(C)c(C)c2)c1O.
What is the InChIKey of CID 89408941?
The InChIKey is STJCHUXKFHVABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO2/c1-12-7-17(8-13(2)14(12)3)23-18-10-16(20(4,5)6)9-15(11-21)19(18)22/h7-10,22H,11H2,1-6H3.
What are the key properties of CID 89408941?
CID 89408941 has a molecular weight of 308.23 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89408941 is sourced from PubChem (CID 89408941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).