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

C21H12BrClO3 — CID 3986596

IUPAC(4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate
SMILESO=C(Oc1ccc(Br)c2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H12BrClO3/c22-17-9-10-19(16-4-2-1-3-15(16)17)26-21(24)20-12-11-18(25-20)13-5-7-14(23)8-6-13/h1-12H
InChIKeyVQDGRQHVXMEZFA-UHFFFAOYSA-N
MW427.68 g/mol
LogP6.73
Rot. Bonds3

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

(4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate (PubChem CID 3986596) has the molecular formula C21H12BrClO3 and a molecular weight of 427.68 g/mol. Its IUPAC name is (4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name(4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate
PubChem CID3986596
Molecular FormulaC21H12BrClO3
Molecular Weight427.68 g/mol
Exact Mass425.97
IUPAC Name(4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate
SMILESO=C(Oc1ccc(Br)c2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C21H12BrClO3/c22-17-9-10-19(16-4-2-1-3-15(16)17)26-21(24)20-12-11-18(25-20)13-5-7-14(23)8-6-13/h1-12H
InChIKeyVQDGRQHVXMEZFA-UHFFFAOYSA-N
XLogP6.73
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.68
LogP ≤ 56.73
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 (4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate?
The IUPAC name of (4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate (CID 3986596) is (4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate.
What is the SMILES notation for (4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate?
The canonical SMILES for (4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate is O=C(Oc1ccc(Br)c2ccccc12)c1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of (4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate?
The InChIKey is VQDGRQHVXMEZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClO3/c22-17-9-10-19(16-4-2-1-3-15(16)17)26-21(24)20-12-11-18(25-20)13-5-7-14(23)8-6-13/h1-12H.
What are the key properties of (4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate?
(4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate has a molecular weight of 427.68 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromonaphthalen-1-yl) 5-(4-chlorophenyl)furan-2-carboxylate is sourced from PubChem (CID 3986596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).