[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate

C27H34O4 — CID 67724004

IUPAC[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate
SMILESCOC(CC(=Cc1ccc2c(c1)C(C)(C)CCC2(C)C)OC(=O)c1ccccc1)OC
InChIInChI=1S/C27H34O4/c1-26(2)14-15-27(3,4)23-17-19(12-13-22(23)26)16-21(18-24(29-5)30-6)31-25(28)20-10-8-7-9-11-20/h7-13,16-17,24H,14-15,18H2,1-6H3
InChIKeyMRHWXQPGFUGMFX-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.24
Rot. Bonds7

About [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate

[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate (PubChem CID 67724004) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate.

Molecular Properties

Compound Name[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate
PubChem CID67724004
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate
SMILESCOC(CC(=Cc1ccc2c(c1)C(C)(C)CCC2(C)C)OC(=O)c1ccccc1)OC
InChIInChI=1S/C27H34O4/c1-26(2)14-15-27(3,4)23-17-19(12-13-22(23)26)16-21(18-24(29-5)30-6)31-25(28)20-10-8-7-9-11-20/h7-13,16-17,24H,14-15,18H2,1-6H3
InChIKeyMRHWXQPGFUGMFX-UHFFFAOYSA-N
XLogP6.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] 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 4-[1-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4,4-dimethoxybut-1-en-2-yl]benzoate
CID 139716590
ethyl 7-(2-benzoyloxyethenyl)-1-hydroxy-4,4-dimethyl-2,3-dihydronaphthalene-1-carboxylate
CID 67625063
[3-hydroxy-3-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyl] benzoate
CID 67623620
methyl 3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 123594241
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoyloxy]benzoic acid
CID 70214603
1,1,4,4-tetramethyl-6-[(Z)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 18990095
1,1,4,4-tetramethyl-6-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 14425582
benzoyl 4-[3-(2-fluorophenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-2-methylbenzoate
CID 87962436
[[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate
CID 173299069
(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 70455985
3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-ol
CID 54120103

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate?
The IUPAC name of [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate (CID 67724004) is [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate.
What is the SMILES notation for [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate?
The canonical SMILES for [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate is COC(CC(=Cc1ccc2c(c1)C(C)(C)CCC2(C)C)OC(=O)c1ccccc1)OC.
What is the InChIKey of [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate?
The InChIKey is MRHWXQPGFUGMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-26(2)14-15-27(3,4)23-17-19(12-13-22(23)26)16-21(18-24(29-5)30-6)31-25(28)20-10-8-7-9-11-20/h7-13,16-17,24H,14-15,18H2,1-6H3.
What are the key properties of [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate?
[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate has a molecular weight of 422.57 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate is sourced from PubChem (CID 67724004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).