(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate

C20H13ClO5 — CID 7193771

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc4ccccc4o3)c2cc1Cl
InChIInChI=1S/C20H13ClO5/c1-11-6-17-14(9-15(11)21)13(8-19(22)26-17)10-24-20(23)18-7-12-4-2-3-5-16(12)25-18/h2-9H,10H2,1H3
InChIKeyUBHVVZLIWPIHDO-UHFFFAOYSA-N
MW368.77 g/mol
LogP4.86
Rot. Bonds3

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate (PubChem CID 7193771) has the molecular formula C20H13ClO5 and a molecular weight of 368.77 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
PubChem CID7193771
Molecular FormulaC20H13ClO5
Molecular Weight368.77 g/mol
Exact Mass368.05
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cc4ccccc4o3)c2cc1Cl
InChIInChI=1S/C20H13ClO5/c1-11-6-17-14(9-15(11)21)13(8-19(22)26-17)10-24-20(23)18-7-12-4-2-3-5-16(12)25-18/h2-9H,10H2,1H3
InChIKeyUBHVVZLIWPIHDO-UHFFFAOYSA-N
XLogP4.86
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 8785162
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 35834431
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 42898560
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate (CID 7193771) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3cc4ccccc4o3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate?
The InChIKey is UBHVVZLIWPIHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClO5/c1-11-6-17-14(9-15(11)21)13(8-19(22)26-17)10-24-20(23)18-7-12-4-2-3-5-16(12)25-18/h2-9H,10H2,1H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate has a molecular weight of 368.77 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7193771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).