methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate

C25H30O5 — CID 139716594

IUPACmethyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)c1ccc2c(c1)C(C)(C)CC(CC(OC)OC)O2
InChIInChI=1S/C25H30O5/c1-16(17-7-9-18(10-8-17)24(26)29-6)19-11-12-22-21(13-19)25(2,3)15-20(30-22)14-23(27-4)28-5/h7-13,20,23H,1,14-15H2,2-6H3
InChIKeyIEUIZXNUGHJSDH-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.97
Rot. Bonds7

About methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate

methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate (PubChem CID 139716594) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate
PubChem CID139716594
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Namemethyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate
SMILESC=C(c1ccc(C(=O)OC)cc1)c1ccc2c(c1)C(C)(C)CC(CC(OC)OC)O2
InChIInChI=1S/C25H30O5/c1-16(17-7-9-18(10-8-17)24(26)29-6)19-11-12-22-21(13-19)25(2,3)15-20(30-22)14-23(27-4)28-5/h7-13,20,23H,1,14-15H2,2-6H3
InChIKeyIEUIZXNUGHJSDH-UHFFFAOYSA-N
XLogP4.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]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

methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate
CID 139716590
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085670
methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756609
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
CID 10711221
methyl 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylate
CID 84820512
methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085665
methyl (2R)-2-[[(2,4-dimethylbenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92757935

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate (CID 139716594) is methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate is C=C(c1ccc(C(=O)OC)cc1)c1ccc2c(c1)C(C)(C)CC(CC(OC)OC)O2.
What is the InChIKey of methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate?
The InChIKey is IEUIZXNUGHJSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-16(17-7-9-18(10-8-17)24(26)29-6)19-11-12-22-21(13-19)25(2,3)15-20(30-22)14-23(27-4)28-5/h7-13,20,23H,1,14-15H2,2-6H3.
What are the key properties of methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate?
methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate has a molecular weight of 410.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate is sourced from PubChem (CID 139716594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).