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

C25H31NO2 — CID 52933743

IUPAC(E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31NO2/c1-6-26(19-10-7-18(8-11-19)9-14-23(27)28)20-12-13-21-22(17-20)25(4,5)16-15-24(21,2)3/h7-14,17H,6,15-16H2,1-5H3,(H,27,28)/b14-9+
InChIKeyFKQIEUDYSGJZAF-NTEUORMPSA-N
MW377.53 g/mol
LogP6.29
Rot. Bonds5

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

(E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 52933743) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID52933743
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name(E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31NO2/c1-6-26(19-10-7-18(8-11-19)9-14-23(27)28)20-12-13-21-22(17-20)25(4,5)16-15-24(21,2)3/h7-14,17H,6,15-16H2,1-5H3,(H,27,28)/b14-9+
InChIKeyFKQIEUDYSGJZAF-NTEUORMPSA-N
XLogP6.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]phenyl]prop-2-enoic acid
CID 19786981
3-[4-(N-ethyl-3-fluoroanilino)phenyl]prop-2-enoic acid
CID 76999912
4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
CID 10690215
4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
CID 139786105
4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid
CID 10113682
methyl 3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 123594241
(E)-3-[4-(4-formyl-N-(4-formylphenyl)anilino)phenyl]prop-2-enoic acid
CID 132562716
(E)-3-[4-(dimethylamino)phenyl]-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
CID 52949906
3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
CID 57075355
3-[4-hydroxy-3-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-enoic acid
CID 70183794
(E)-3-[4-[butan-2-yl(ethyl)amino]phenyl]prop-2-enoic acid
CID 43274794
N-ethyl-5,5,8,8-tetramethyl-N-(2-nitrophenyl)-6,7-dihydronaphthalen-2-amine
CID 10713006

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid (CID 52933743) is (E)-3-[4-[ethyl-(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-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid is CCN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is FKQIEUDYSGJZAF-NTEUORMPSA-N. The full InChI is InChI=1S/C25H31NO2/c1-6-26(19-10-7-18(8-11-19)9-14-23(27)28)20-12-13-21-22(17-20)25(4,5)16-15-24(21,2)3/h7-14,17H,6,15-16H2,1-5H3,(H,27,28)/b14-9+.
What are the key properties of (E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 377.53 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 52933743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).