(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate

C26H22O6 — CID 4236785

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3OCCOc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H22O6/c1-18-11-12-21-19(16-25(27)32-24(21)15-18)17-31-26(28)22-9-5-6-10-23(22)30-14-13-29-20-7-3-2-4-8-20/h2-12,15-16H,13-14,17H2,1H3
InChIKeyAKSMSFXSBDOVTQ-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.92
Rot. Bonds8

About (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate

(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate (PubChem CID 4236785) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
PubChem CID4236785
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3OCCOc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H22O6/c1-18-11-12-21-19(16-25(27)32-24(21)15-18)17-31-26(28)22-9-5-6-10-23(22)30-14-13-29-20-7-3-2-4-8-20/h2-12,15-16H,13-14,17H2,1H3
InChIKeyAKSMSFXSBDOVTQ-UHFFFAOYSA-N
XLogP4.92
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate 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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4666775
4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062
(7-methyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 2630298
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 46641278
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-ethoxyphenoxy)acetate
CID 7844520
(7-methyl-2-oxochromen-4-yl)methyl 2-amino-4-fluorobenzoate
CID 27997956
(7-methyl-2-oxochromen-4-yl)methyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4315266
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate (CID 4236785) is (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate is Cc1ccc2c(COC(=O)c3ccccc3OCCOc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate?
The InChIKey is AKSMSFXSBDOVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6/c1-18-11-12-21-19(16-25(27)32-24(21)15-18)17-31-26(28)22-9-5-6-10-23(22)30-14-13-29-20-7-3-2-4-8-20/h2-12,15-16H,13-14,17H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate has a molecular weight of 430.46 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 4236785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).