[2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate

C26H32O3 — CID 70411359

IUPAC[2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1OC(C)=O
InChIInChI=1S/C26H32O3/c1-17(14-19-8-11-23(29-18(2)27)24(15-19)28-7)20-9-10-21-22(16-20)26(5,6)13-12-25(21,3)4/h8-11,14-16H,12-13H2,1-7H3/b17-14+
InChIKeyCIDYJLZQGYOTAA-SAPNQHFASA-N
MW392.54 g/mol
LogP6.53
Rot. Bonds4

About [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate

[2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate (PubChem CID 70411359) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate
PubChem CID70411359
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name[2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1OC(C)=O
InChIInChI=1S/C26H32O3/c1-17(14-19-8-11-23(29-18(2)27)24(15-19)28-7)20-9-10-21-22(16-20)26(5,6)13-12-25(21,3)4/h8-11,14-16H,12-13H2,1-7H3/b17-14+
InChIKeyCIDYJLZQGYOTAA-SAPNQHFASA-N
XLogP6.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenol
CID 70410841
(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 70455985
4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenethiol
CID 54087498
4-[(Z)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonic acid
CID 6439761
[4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]phosphonic acid
CID 14371698
6-[(E)-1-(3,5-dimethylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 14425598
5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,3-benzodioxol-2-one
CID 70411697
1,1,4,4-tetramethyl-6-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 14425582
1,1,4,4-tetramethyl-6-[(Z)-1-(4-phenylphenyl)prop-1-en-2-yl]-2,3-dihydronaphthalene
CID 18990095
[4-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]-2-methoxyphenyl] acetate
CID 11264939
6-[2-(4-chlorophenyl)prop-1-enyl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 54469191
6-[(E)-1-(4-ethylsulfonylphenyl)prop-1-en-2-yl]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 6435463

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate (CID 70411359) is [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate is COc1cc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate?
The InChIKey is CIDYJLZQGYOTAA-SAPNQHFASA-N. The full InChI is InChI=1S/C26H32O3/c1-17(14-19-8-11-23(29-18(2)27)24(15-19)28-7)20-9-10-21-22(16-20)26(5,6)13-12-25(21,3)4/h8-11,14-16H,12-13H2,1-7H3/b17-14+.
What are the key properties of [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate?
[2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate has a molecular weight of 392.54 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 70411359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).