(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate

C27H24O6 — CID 4666775

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3OCCOc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C27H24O6/c1-18-12-13-22-20(16-25(28)33-26(22)19(18)2)17-32-27(29)23-10-6-7-11-24(23)31-15-14-30-21-8-4-3-5-9-21/h3-13,16H,14-15,17H2,1-2H3
InChIKeyIDEYTWKFUDPEBX-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.22
Rot. Bonds8

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate (PubChem CID 4666775) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
PubChem CID4666775
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3OCCOc3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C27H24O6/c1-18-12-13-22-20(16-25(28)33-26(22)19(18)2)17-32-27(29)23-10-6-7-11-24(23)31-15-14-30-21-8-4-3-5-9-21/h3-13,16H,14-15,17H2,1-2H3
InChIKeyIDEYTWKFUDPEBX-UHFFFAOYSA-N
XLogP5.22
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.22
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'}

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
CID 4850177
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(furan-2-carbonylamino)benzoate
CID 7841115
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(3-bromophenoxy)butanoate
CID 3994960
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502829
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-thiophen-2-ylquinoline-4-carboxylate
CID 5253307

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate (CID 4666775) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate is Cc1ccc2c(COC(=O)c3ccccc3OCCOc3ccccc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate?
The InChIKey is IDEYTWKFUDPEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c1-18-12-13-22-20(16-25(28)33-26(22)19(18)2)17-32-27(29)23-10-6-7-11-24(23)31-15-14-30-21-8-4-3-5-9-21/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate has a molecular weight of 444.48 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 4666775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).