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

C24H29NO2 — CID 52933742

IUPAC(E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H29NO2/c1-23(2)14-15-24(3,4)21-16-19(11-12-20(21)23)25(5)18-9-6-17(7-10-18)8-13-22(26)27/h6-13,16H,14-15H2,1-5H3,(H,26,27)/b13-8+
InChIKeySXAYPHIBQQHRSK-MDWZMJQESA-N
MW363.50 g/mol
LogP5.90
Rot. Bonds4

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

(E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 52933742) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID52933742
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C24H29NO2/c1-23(2)14-15-24(3,4)21-16-19(11-12-20(21)23)25(5)18-9-6-17(7-10-18)8-13-22(26)27/h6-13,16H,14-15H2,1-5H3,(H,26,27)/b13-8+
InChIKeySXAYPHIBQQHRSK-MDWZMJQESA-N
XLogP5.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid (CID 52933742) is (E)-3-[4-[methyl-(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-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid is CN(c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is SXAYPHIBQQHRSK-MDWZMJQESA-N. The full InChI is InChI=1S/C24H29NO2/c1-23(2)14-15-24(3,4)21-16-19(11-12-20(21)23)25(5)18-9-6-17(7-10-18)8-13-22(26)27/h6-13,16H,14-15H2,1-5H3,(H,26,27)/b13-8+.
What are the key properties of (E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 363.50 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 52933742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).