naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate

C21H13ClO3 — CID 1202966

IUPACnaphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate
SMILESO=C(Oc1cccc2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H13ClO3/c22-16-10-8-15(9-11-16)18-12-13-20(24-18)21(23)25-19-7-3-5-14-4-1-2-6-17(14)19/h1-13H
InChIKeyMGVDHWYVDCKZDY-UHFFFAOYSA-N
MW348.79 g/mol
LogP5.97
Rot. Bonds3

About naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate

naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate (PubChem CID 1202966) has the molecular formula C21H13ClO3 and a molecular weight of 348.79 g/mol. Its IUPAC name is naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate
PubChem CID1202966
Molecular FormulaC21H13ClO3
Molecular Weight348.79 g/mol
Exact Mass348.06
IUPAC Namenaphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate
SMILESO=C(Oc1cccc2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H13ClO3/c22-16-10-8-15(9-11-16)18-12-13-20(24-18)21(23)25-19-7-3-5-14-4-1-2-6-17(14)19/h1-13H
InChIKeyMGVDHWYVDCKZDY-UHFFFAOYSA-N
XLogP5.97
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.79
LogP ≤ 55.97
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 5-(4-chlorophenyl)furan-2-carboxylate?
The IUPAC name of naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate (CID 1202966) is naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate.
What is the SMILES notation for naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate?
The canonical SMILES for naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate is O=C(Oc1cccc2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate?
The InChIKey is MGVDHWYVDCKZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClO3/c22-16-10-8-15(9-11-16)18-12-13-20(24-18)21(23)25-19-7-3-5-14-4-1-2-6-17(14)19/h1-13H.
What are the key properties of naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate?
naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate has a molecular weight of 348.79 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 5-(4-chlorophenyl)furan-2-carboxylate is sourced from PubChem (CID 1202966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).