(4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate

C18H13ClO5 — CID 7956861

IUPAC(4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2oc3c(Cl)cccc3c2C)cc1
InChIInChI=1S/C18H13ClO5/c1-10-13-4-3-5-14(19)16(13)24-15(10)18(21)23-12-8-6-11(7-9-12)17(20)22-2/h3-9H,1-2H3
InChIKeyYGBFITWMOYWWKJ-UHFFFAOYSA-N
MW344.75 g/mol
LogP4.40
Rot. Bonds3

About (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate

(4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7956861) has the molecular formula C18H13ClO5 and a molecular weight of 344.75 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7956861
Molecular FormulaC18H13ClO5
Molecular Weight344.75 g/mol
Exact Mass344.05
IUPAC Name(4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2oc3c(Cl)cccc3c2C)cc1
InChIInChI=1S/C18H13ClO5/c1-10-13-4-3-5-14(19)16(13)24-15(10)18(21)23-12-8-6-11(7-9-12)17(20)22-2/h3-9H,1-2H3
InChIKeyYGBFITWMOYWWKJ-UHFFFAOYSA-N
XLogP4.40
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 47100020
(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 18280346
N-(4-acetylphenyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 7945365
(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7900850
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
7-chloro-3-methyl-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 7899827
N-(2-amino-2-methylpropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119627028
azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
7-chloro-3-methyl-N-[4-(3-methylphenoxy)phenyl]-1-benzofuran-2-carboxamide
CID 7924968
N-(3-aminopropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119405924
methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate
CID 167543844
(4-methoxycarbonylphenyl) 5-bromo-2-chlorobenzoate
CID 7956906

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 7956861) is (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate is COC(=O)c1ccc(OC(=O)c2oc3c(Cl)cccc3c2C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YGBFITWMOYWWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO5/c1-10-13-4-3-5-14(19)16(13)24-15(10)18(21)23-12-8-6-11(7-9-12)17(20)22-2/h3-9H,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate?
(4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 344.75 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 7-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7956861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).