naphthalen-1-yl 9H-xanthene-9-carboxylate

C24H16O3 — CID 7913801

IUPACnaphthalen-1-yl 9H-xanthene-9-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C24H16O3/c25-24(27-20-15-7-9-16-8-1-2-10-17(16)20)23-18-11-3-5-13-21(18)26-22-14-6-4-12-19(22)23/h1-15,23H
InChIKeyHRBWAXMCWIFFNT-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.68
Rot. Bonds2

About naphthalen-1-yl 9H-xanthene-9-carboxylate

naphthalen-1-yl 9H-xanthene-9-carboxylate (PubChem CID 7913801) has the molecular formula C24H16O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is naphthalen-1-yl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 9H-xanthene-9-carboxylate
PubChem CID7913801
Molecular FormulaC24H16O3
Molecular Weight352.39 g/mol
Exact Mass352.11
IUPAC Namenaphthalen-1-yl 9H-xanthene-9-carboxylate
SMILESO=C(Oc1cccc2ccccc12)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C24H16O3/c25-24(27-20-15-7-9-16-8-1-2-10-17(16)20)23-18-11-3-5-13-21(18)26-22-14-6-4-12-19(22)23/h1-15,23H
InChIKeyHRBWAXMCWIFFNT-UHFFFAOYSA-N
XLogP5.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 9H-xanthene-9-carboxylate?
The IUPAC name of naphthalen-1-yl 9H-xanthene-9-carboxylate (CID 7913801) is naphthalen-1-yl 9H-xanthene-9-carboxylate.
What is the SMILES notation for naphthalen-1-yl 9H-xanthene-9-carboxylate?
The canonical SMILES for naphthalen-1-yl 9H-xanthene-9-carboxylate is O=C(Oc1cccc2ccccc12)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of naphthalen-1-yl 9H-xanthene-9-carboxylate?
The InChIKey is HRBWAXMCWIFFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O3/c25-24(27-20-15-7-9-16-8-1-2-10-17(16)20)23-18-11-3-5-13-21(18)26-22-14-6-4-12-19(22)23/h1-15,23H.
What are the key properties of naphthalen-1-yl 9H-xanthene-9-carboxylate?
naphthalen-1-yl 9H-xanthene-9-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 7913801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).