ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate

C25H30O2 — CID 22634631

IUPACethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1cccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C25H30O2/c1-7-27-23(26)17(2)18-9-8-10-19(15-18)20-11-12-21-22(16-20)25(5,6)14-13-24(21,3)4/h8-12,15-16H,2,7,13-14H2,1,3-6H3
InChIKeyVHHNMCSIZQUAFR-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.28
Rot. Bonds4

About ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate

ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate (PubChem CID 22634631) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate
PubChem CID22634631
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Nameethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1cccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C25H30O2/c1-7-27-23(26)17(2)18-9-8-10-19(15-18)20-11-12-21-22(16-20)25(5,6)14-13-24(21,3)4/h8-12,15-16H,2,7,13-14H2,1,3-6H3
InChIKeyVHHNMCSIZQUAFR-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate (CID 22634631) is ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate is C=C(C(=O)OCC)c1cccc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate?
The InChIKey is VHHNMCSIZQUAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O2/c1-7-27-23(26)17(2)18-9-8-10-19(15-18)20-11-12-21-22(16-20)25(5,6)14-13-24(21,3)4/h8-12,15-16H,2,7,13-14H2,1,3-6H3.
What are the key properties of ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate?
ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate has a molecular weight of 362.51 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 22634631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).