N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

C30H43NO2 — CID 175159215

IUPACN-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)c(CC)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCNCC
InChIInChI=1S/C26H32O2.C4H11N/c1-8-18-14-19(9-10-20(18)24(27)28)17(3)21-15-23-22(13-16(21)2)25(4,5)11-12-26(23,6)7;1-3-5-4-2/h9-10,13-15H,3,8,11-12H2,1-2,4-7H3,(H,27,28);5H,3-4H2,1-2H3
InChIKeyRFWPGOKKIGNKLF-UHFFFAOYSA-N
MW449.68 g/mol
LogP7.28
Rot. Bonds6

About N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 175159215) has the molecular formula C30H43NO2 and a molecular weight of 449.68 g/mol. Its IUPAC name is N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound NameN-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
PubChem CID175159215
Molecular FormulaC30H43NO2
Molecular Weight449.68 g/mol
Exact Mass449.33
IUPAC NameN-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESC=C(c1ccc(C(=O)O)c(CC)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCNCC
InChIInChI=1S/C26H32O2.C4H11N/c1-8-18-14-19(9-10-20(18)24(27)28)17(3)21-15-23-22(13-16(21)2)25(4,5)11-12-26(23,6)7;1-3-5-4-2/h9-10,13-15H,3,8,11-12H2,1-2,4-7H3,(H,27,28);5H,3-4H2,1-2H3
InChIKeyRFWPGOKKIGNKLF-UHFFFAOYSA-N
XLogP7.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
5-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 10269289
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110
1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid
CID 159113507
(E)-3-[3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]phenyl]prop-2-enoic acid
CID 21185962
methyl 2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 21185946
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 175350568
4-[N-cyano-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10177429
N-(3-methylphenyl)-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzamide
CID 90348625
6-ethyl-1,1,4,4-tetramethyl-7-prop-1-en-2-yl-2,3-dihydronaphthalene
CID 617787
4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 146820581
(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 N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (CID 175159215) is N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is C=C(c1ccc(C(=O)O)c(CC)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.CCNCC.
What is the InChIKey of N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is RFWPGOKKIGNKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2.C4H11N/c1-8-18-14-19(9-10-20(18)24(27)28)17(3)21-15-23-22(13-16(21)2)25(4,5)11-12-26(23,6)7;1-3-5-4-2/h9-10,13-15H,3,8,11-12H2,1-2,4-7H3,(H,27,28);5H,3-4H2,1-2H3.
What are the key properties of N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 449.68 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;2-ethyl-4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 175159215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).