(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C21H15ClO4 — CID 7919949

IUPAC(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)Oc3ccc(Cl)c4ccccc34)c(C)c2c1
InChIInChI=1S/C21H15ClO4/c1-12-16-11-13(24-2)7-9-19(16)25-20(12)21(23)26-18-10-8-17(22)14-5-3-4-6-15(14)18/h3-11H,1-2H3
InChIKeyQXEJWXATTLVTHX-UHFFFAOYSA-N
MW366.80 g/mol
LogP5.78
Rot. Bonds3

About (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7919949) has the molecular formula C21H15ClO4 and a molecular weight of 366.80 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7919949
Molecular FormulaC21H15ClO4
Molecular Weight366.80 g/mol
Exact Mass366.07
IUPAC Name(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)Oc3ccc(Cl)c4ccccc34)c(C)c2c1
InChIInChI=1S/C21H15ClO4/c1-12-16-11-13(24-2)7-9-19(16)25-20(12)21(23)26-18-10-8-17(22)14-5-3-4-6-15(14)18/h3-11H,1-2H3
InChIKeyQXEJWXATTLVTHX-UHFFFAOYSA-N
XLogP5.78
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.80
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7934889
(4-chlorophenyl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186927
(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7927177
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
(2-amino-2-oxo-1-phenylethyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 47017295
(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7900850
(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8921115
(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924282
N'-benzoyl-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 51155700
5-methoxy-3-methyl-N'-phenyl-1-benzofuran-2-carbohydrazide
CID 78774610
N-(3-chloro-4-methylphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2679149
[1-(N-methylanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 24686820

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7919949) is (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)Oc3ccc(Cl)c4ccccc34)c(C)c2c1.
What is the InChIKey of (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QXEJWXATTLVTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO4/c1-12-16-11-13(24-2)7-9-19(16)25-20(12)21(23)26-18-10-8-17(22)14-5-3-4-6-15(14)18/h3-11H,1-2H3.
What are the key properties of (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 366.80 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7919949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).