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

C25H30O5 — CID 139716590

IUPACmethyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(=Cc2ccc3c(c2)C(C)(C)CCO3)CC(OC)OC)cc1
InChIInChI=1S/C25H30O5/c1-25(2)12-13-30-22-11-6-17(15-21(22)25)14-20(16-23(27-3)28-4)18-7-9-19(10-8-18)24(26)29-5/h6-11,14-15,23H,12-13,16H2,1-5H3
InChIKeyQHGXKEVYGAGSMX-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.08
Rot. Bonds7

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

methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate (PubChem CID 139716590) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate
PubChem CID139716590
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Namemethyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(=Cc2ccc3c(c2)C(C)(C)CCO3)CC(OC)OC)cc1
InChIInChI=1S/C25H30O5/c1-25(2)12-13-30-22-11-6-17(15-21(22)25)14-20(16-23(27-3)28-4)18-7-9-19(10-8-18)24(26)29-5/h6-11,14-15,23H,12-13,16H2,1-5H3
InChIKeyQHGXKEVYGAGSMX-UHFFFAOYSA-N
XLogP5.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate with MolForge

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Related Compounds

[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate
CID 67724004
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-[(E)-3-(4,4-dimethyl-2,3-dihydrochromen-7-yl)oct-1-enyl]benzoate
CID 69214967
4-[(E)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]benzoate
CID 18632315
methyl 4-[1-[2-(2,2-dimethoxyethyl)-4,4-dimethyl-2,3-dihydrochromen-6-yl]ethenyl]benzoate
CID 139716594
methyl 4-[(E)-2-[3-(hydroxymethyl)-3-methyl-2H-1-benzofuran-5-yl]prop-1-enyl]benzoate
CID 15516639
5-[(Z)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)prop-1-enyl]thiophene-2-carboxylic acid
CID 70476862
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
ethane;methyl 4-[(E)-1-(5,5,8-trimethyl-7,8-dihydro-6H-naphthalen-2-yl)prop-1-en-2-yl]benzoate
CID 142116195
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate
CID 14776671
2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)ethanol
CID 67687808

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate?
The IUPAC name of methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate (CID 139716590) is methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate is COC(=O)c1ccc(C(=Cc2ccc3c(c2)C(C)(C)CCO3)CC(OC)OC)cc1.
What is the InChIKey of methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate?
The InChIKey is QHGXKEVYGAGSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5/c1-25(2)12-13-30-22-11-6-17(15-21(22)25)14-20(16-23(27-3)28-4)18-7-9-19(10-8-18)24(26)29-5/h6-11,14-15,23H,12-13,16H2,1-5H3.
What are the key properties of methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate?
methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate has a molecular weight of 410.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate is sourced from PubChem (CID 139716590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).