(E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid

C26H33NO2 — CID 71517676

IUPAC(E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCCN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33NO2/c1-6-17-27(20-10-7-19(8-11-20)9-14-24(28)29)21-12-13-22-23(18-21)26(4,5)16-15-25(22,2)3/h7-14,18H,6,15-17H2,1-5H3,(H,28,29)/b14-9+
InChIKeyPPIWEYYTUBYMPB-NTEUORMPSA-N
MW391.56 g/mol
LogP6.68
Rot. Bonds6

About (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 71517676) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID71517676
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCCN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33NO2/c1-6-17-27(20-10-7-19(8-11-20)9-14-24(28)29)21-12-13-22-23(18-21)26(4,5)16-15-25(22,2)3/h7-14,18H,6,15-17H2,1-5H3,(H,28,29)/b14-9+
InChIKeyPPIWEYYTUBYMPB-NTEUORMPSA-N
XLogP6.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid (CID 71517676) is (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid is CCCN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is PPIWEYYTUBYMPB-NTEUORMPSA-N. The full InChI is InChI=1S/C26H33NO2/c1-6-17-27(20-10-7-19(8-11-20)9-14-24(28)29)21-12-13-22-23(18-21)26(4,5)16-15-25(22,2)3/h7-14,18H,6,15-17H2,1-5H3,(H,28,29)/b14-9+.
What are the key properties of (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 391.56 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71517676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).