1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol

C19H19FO3 — CID 135031633

IUPAC1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol
SMILESC=CC(C)(C)C1(O)c2cc(OC)ccc2Oc2cccc(F)c21
InChIInChI=1S/C19H19FO3/c1-5-18(2,3)19(21)13-11-12(22-4)9-10-15(13)23-16-8-6-7-14(20)17(16)19/h5-11,21H,1H2,2-4H3
InChIKeyWXZNSJHTQPDUQP-UHFFFAOYSA-N
MW314.36 g/mol
LogP4.39
Rot. Bonds3

About 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol

1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol (PubChem CID 135031633) has the molecular formula C19H19FO3 and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol.

Molecular Properties

Compound Name1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol
PubChem CID135031633
Molecular FormulaC19H19FO3
Molecular Weight314.36 g/mol
Exact Mass314.13
IUPAC Name1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol
SMILESC=CC(C)(C)C1(O)c2cc(OC)ccc2Oc2cccc(F)c21
InChIInChI=1S/C19H19FO3/c1-5-18(2,3)19(21)13-11-12(22-4)9-10-15(13)23-16-8-6-7-14(20)17(16)19/h5-11,21H,1H2,2-4H3
InChIKeyWXZNSJHTQPDUQP-UHFFFAOYSA-N
XLogP4.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol?
The IUPAC name of 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol (CID 135031633) is 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol.
What is the SMILES notation for 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol?
The canonical SMILES for 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol is C=CC(C)(C)C1(O)c2cc(OC)ccc2Oc2cccc(F)c21.
What is the InChIKey of 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol?
The InChIKey is WXZNSJHTQPDUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO3/c1-5-18(2,3)19(21)13-11-12(22-4)9-10-15(13)23-16-8-6-7-14(20)17(16)19/h5-11,21H,1H2,2-4H3.
What are the key properties of 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol?
1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol has a molecular weight of 314.36 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol is sourced from PubChem (CID 135031633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).