2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate

C30H41NO2 — CID 69040550

IUPAC2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(C=Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C30H41NO2/c1-8-31(9-2)18-19-33-28(32)24-13-10-23(11-14-24)12-15-25-21-27-26(20-22(25)3)29(4,5)16-17-30(27,6)7/h10-15,20-21H,8-9,16-19H2,1-7H3
InChIKeyYDZKAFPBIONLDX-UHFFFAOYSA-N
MW447.66 g/mol
LogP7.01
Rot. Bonds8

About 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate

2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate (PubChem CID 69040550) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
PubChem CID69040550
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC Name2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(C=Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C30H41NO2/c1-8-31(9-2)18-19-33-28(32)24-13-10-23(11-14-24)12-15-25-21-27-26(20-22(25)3)29(4,5)16-17-30(27,6)7/h10-15,20-21H,8-9,16-19H2,1-7H3
InChIKeyYDZKAFPBIONLDX-UHFFFAOYSA-N
XLogP7.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate (CID 69040550) is 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate is CCN(CC)CCOC(=O)c1ccc(C=Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?
The InChIKey is YDZKAFPBIONLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO2/c1-8-31(9-2)18-19-33-28(32)24-13-10-23(11-14-24)12-15-25-21-27-26(20-22(25)3)29(4,5)16-17-30(27,6)7/h10-15,20-21H,8-9,16-19H2,1-7H3.
What are the key properties of 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate?
2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate has a molecular weight of 447.66 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate is sourced from PubChem (CID 69040550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).