(3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate

C22H24O5 — CID 59769762

IUPAC(3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(C)c1OC
InChIInChI=1S/C22H24O5/c1-14-10-15(11-19(24-4)20(14)25-5)13-26-21(23)17-6-7-18-16(12-17)8-9-22(2,3)27-18/h6-12H,13H2,1-5H3
InChIKeyONNXENKKWSDXPG-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.55
Rot. Bonds5

About (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate

(3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate (PubChem CID 59769762) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate.

Molecular Properties

Compound Name(3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate
PubChem CID59769762
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(C)c1OC
InChIInChI=1S/C22H24O5/c1-14-10-15(11-19(24-4)20(14)25-5)13-26-21(23)17-6-7-18-16(12-17)8-9-22(2,3)27-18/h6-12H,13H2,1-5H3
InChIKeyONNXENKKWSDXPG-UHFFFAOYSA-N
XLogP4.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate
CID 11640268
(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
CID 68802601
N-(3-methoxy-4-methylphenyl)-2,2-dimethylchromene-6-carboxamide
CID 118199635
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
CID 89257218
(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one
CID 118199584
N-(3,4-dimethylphenyl)-2,2-dimethylchromene-6-carboxamide
CID 118199582
(3,4,5-trimethoxyphenyl)methyl 3,4-diethoxybenzoate
CID 9095626
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
CID 18150581
2,2-dimethyl-N'-(2-methylphenyl)chromene-6-carbohydrazide
CID 171487218
(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate?
The IUPAC name of (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate (CID 59769762) is (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate.
What is the SMILES notation for (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate?
The canonical SMILES for (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate is COc1cc(COC(=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(C)c1OC.
What is the InChIKey of (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate?
The InChIKey is ONNXENKKWSDXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-14-10-15(11-19(24-4)20(14)25-5)13-26-21(23)17-6-7-18-16(12-17)8-9-22(2,3)27-18/h6-12H,13H2,1-5H3.
What are the key properties of (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate?
(3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate is sourced from PubChem (CID 59769762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).