ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate

C26H31IO3 — CID 67581750

IUPACethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=CCOc2cc3c(cc2I)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H31IO3/c1-6-29-24(28)19-11-9-18(10-12-19)8-7-15-30-23-17-21-20(16-22(23)27)25(2,3)13-14-26(21,4)5/h7-12,16-17H,6,13-15H2,1-5H3
InChIKeyDEAIOJFLCKHVSK-UHFFFAOYSA-N
MW518.44 g/mol
LogP6.91
Rot. Bonds6

About ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate

ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate (PubChem CID 67581750) has the molecular formula C26H31IO3 and a molecular weight of 518.44 g/mol. Its IUPAC name is ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate
PubChem CID67581750
Molecular FormulaC26H31IO3
Molecular Weight518.44 g/mol
Exact Mass518.13
IUPAC Nameethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(C=CCOc2cc3c(cc2I)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H31IO3/c1-6-29-24(28)19-11-9-18(10-12-19)8-7-15-30-23-17-21-20(16-22(23)27)25(2,3)13-14-26(21,4)5/h7-12,16-17H,6,13-15H2,1-5H3
InChIKeyDEAIOJFLCKHVSK-UHFFFAOYSA-N
XLogP6.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 69136065
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoate
CID 3086620
2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 69040550
(4-aminophenyl) 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)but-1-enyl]benzoate
CID 70455135
ethyl 4-[(E)-2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 23518599
ethyl 4-(4-hydroxypent-1-enyl)benzoate
CID 68918809
methyl 4-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 142634748
ethyl 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methylamino]benzoate
CID 10959476
ethyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169466574
ethyl 4-[(E)-2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 23518603

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate (CID 67581750) is ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate is CCOC(=O)c1ccc(C=CCOc2cc3c(cc2I)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate?
The InChIKey is DEAIOJFLCKHVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31IO3/c1-6-29-24(28)19-11-9-18(10-12-19)8-7-15-30-23-17-21-20(16-22(23)27)25(2,3)13-14-26(21,4)5/h7-12,16-17H,6,13-15H2,1-5H3.
What are the key properties of ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate?
ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate has a molecular weight of 518.44 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)oxy]prop-1-enyl]benzoate is sourced from PubChem (CID 67581750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).