(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate

C20H20O5 — CID 89257218

IUPAC(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C20H20O5/c1-20(2)10-9-13-11-15(6-8-16(13)25-20)24-19(21)14-5-7-17(22-3)18(12-14)23-4/h5-12H,1-4H3
InChIKeyAPFANYJQPFHEHW-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.11
Rot. Bonds4

About (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate

(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate (PubChem CID 89257218) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
PubChem CID89257218
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C20H20O5/c1-20(2)10-9-13-11-15(6-8-16(13)25-20)24-19(21)14-5-7-17(22-3)18(12-14)23-4/h5-12H,1-4H3
InChIKeyAPFANYJQPFHEHW-UHFFFAOYSA-N
XLogP4.11
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzenesulfinate
CID 71081620
(2,2-dimethylchromen-6-yl) 3-methylbutanoate
CID 174537350
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
[2-(18F)fluoro-1-(3,4,5-trimethoxyphenyl)ethyl] 2,2-dimethylchromene-6-carboxylate
CID 11640268
(3,4-dimethoxy-5-methylphenyl)methyl 2,2-dimethylchromene-6-carboxylate
CID 59769762
N-(3-methoxy-4-methylphenyl)-2,2-dimethylchromene-6-carboxamide
CID 118199635
(3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate
CID 732048
(2S)-1-(2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)propan-1-one
CID 118199584
7-methoxy-2,2-dimethyl-6-propan-2-yloxychromene
CID 15390937

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate?
The IUPAC name of (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate (CID 89257218) is (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate?
The canonical SMILES for (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)C=CC(C)(C)O3)cc1OC.
What is the InChIKey of (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate?
The InChIKey is APFANYJQPFHEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-20(2)10-9-13-11-15(6-8-16(13)25-20)24-19(21)14-5-7-17(22-3)18(12-14)23-4/h5-12H,1-4H3.
What are the key properties of (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate?
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate has a molecular weight of 340.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 89257218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).