[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate

C22H14O6 — CID 70395721

IUPAC[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(-c2ccc(OC(=O)O)c3ccccc23)c2ccccc12
InChIInChI=1S/C22H14O6/c23-21(24)27-19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(28-22(25)26)18-8-4-2-6-14(16)18/h1-12H,(H,23,24)(H,25,26)
InChIKeyOPCMCVDRPNGRSX-UHFFFAOYSA-N
MW374.35 g/mol
LogP5.77
Rot. Bonds3

About [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate

[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate (PubChem CID 70395721) has the molecular formula C22H14O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate
PubChem CID70395721
Molecular FormulaC22H14O6
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc(-c2ccc(OC(=O)O)c3ccccc23)c2ccccc12
InChIInChI=1S/C22H14O6/c23-21(24)27-19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(28-22(25)26)18-8-4-2-6-14(16)18/h1-12H,(H,23,24)(H,25,26)
InChIKeyOPCMCVDRPNGRSX-UHFFFAOYSA-N
XLogP5.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate?
The IUPAC name of [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate (CID 70395721) is [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate.
What is the SMILES notation for [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate?
The canonical SMILES for [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate is O=C(O)Oc1ccc(-c2ccc(OC(=O)O)c3ccccc23)c2ccccc12.
What is the InChIKey of [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate?
The InChIKey is OPCMCVDRPNGRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6/c23-21(24)27-19-11-9-15(13-5-1-3-7-17(13)19)16-10-12-20(28-22(25)26)18-8-4-2-6-14(16)18/h1-12H,(H,23,24)(H,25,26).
What are the key properties of [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate?
[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate has a molecular weight of 374.35 g/mol, XLogP of 5.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate is sourced from PubChem (CID 70395721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).