prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate

C26H28O5 — CID 18792290

IUPACprop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate
SMILESC=CCOC(=O)c1ccc(OC(=O)C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H28O5/c1-6-15-30-23(28)17-7-10-19(11-8-17)31-24(29)22(27)18-9-12-20-21(16-18)26(4,5)14-13-25(20,2)3/h6-12,16H,1,13-15H2,2-5H3
InChIKeyPMZBVBLYZCYSMA-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.17
Rot. Bonds6

About prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate

prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate (PubChem CID 18792290) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate
PubChem CID18792290
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Nameprop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate
SMILESC=CCOC(=O)c1ccc(OC(=O)C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H28O5/c1-6-15-30-23(28)17-7-10-19(11-8-17)31-24(29)22(27)18-9-12-20-21(16-18)26(4,5)14-13-25(20,2)3/h6-12,16H,1,13-15H2,2-5H3
InChIKeyPMZBVBLYZCYSMA-UHFFFAOYSA-N
XLogP5.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 4-[[N-benzyl-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]amino]benzoate
CID 18916167
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
(4-aminophenyl) 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
CID 70455985
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enoyloxy]benzoate
CID 70214605
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143
prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332
ethyl 4-sulfooxybenzoate;1,1,4,4,6-pentamethyl-2,3-dihydronaphthalene
CID 22908098
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
(4-aminophenyl) 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 20707155

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate?
The IUPAC name of prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate (CID 18792290) is prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate.
What is the SMILES notation for prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate?
The canonical SMILES for prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate is C=CCOC(=O)c1ccc(OC(=O)C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate?
The InChIKey is PMZBVBLYZCYSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-6-15-30-23(28)17-7-10-19(11-8-17)31-24(29)22(27)18-9-12-20-21(16-18)26(4,5)14-13-25(20,2)3/h6-12,16H,1,13-15H2,2-5H3.
What are the key properties of prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate?
prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate has a molecular weight of 420.51 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]oxybenzoate is sourced from PubChem (CID 18792290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).