(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate

C23H22ClNO7 — CID 55311262

IUPAC(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCCc1cc2oc(=O)cc(COC(=O)c3cc(OC)c(OC)cc3NC(C)=O)c2cc1Cl
InChIInChI=1S/C23H22ClNO7/c1-5-13-6-19-15(8-17(13)24)14(7-22(27)32-19)11-31-23(28)16-9-20(29-3)21(30-4)10-18(16)25-12(2)26/h6-10H,5,11H2,1-4H3,(H,25,26)
InChIKeyIWQOWGWVZWKNDV-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.34
Rot. Bonds7

About (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate

(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate (PubChem CID 55311262) has the molecular formula C23H22ClNO7 and a molecular weight of 459.88 g/mol. Its IUPAC name is (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
PubChem CID55311262
Molecular FormulaC23H22ClNO7
Molecular Weight459.88 g/mol
Exact Mass459.11
IUPAC Name(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCCc1cc2oc(=O)cc(COC(=O)c3cc(OC)c(OC)cc3NC(C)=O)c2cc1Cl
InChIInChI=1S/C23H22ClNO7/c1-5-13-6-19-15(8-17(13)24)14(7-22(27)32-19)11-31-23(28)16-9-20(29-3)21(30-4)10-18(16)25-12(2)26/h6-10H,5,11H2,1-4H3,(H,25,26)
InChIKeyIWQOWGWVZWKNDV-UHFFFAOYSA-N
XLogP4.34
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate 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-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279510
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate
CID 39967300
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-2-cyclopentylacetate
CID 42925754
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279511
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate
CID 9347183

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate?
The IUPAC name of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate (CID 55311262) is (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate.
What is the SMILES notation for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate?
The canonical SMILES for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate is CCc1cc2oc(=O)cc(COC(=O)c3cc(OC)c(OC)cc3NC(C)=O)c2cc1Cl.
What is the InChIKey of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate?
The InChIKey is IWQOWGWVZWKNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO7/c1-5-13-6-19-15(8-17(13)24)14(7-22(27)32-19)11-31-23(28)16-9-20(29-3)21(30-4)10-18(16)25-12(2)26/h6-10H,5,11H2,1-4H3,(H,25,26).
What are the key properties of (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate?
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate has a molecular weight of 459.88 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-acetamido-4,5-dimethoxybenzoate is sourced from PubChem (CID 55311262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).