(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid

C16H15NO3 — CID 115177298

IUPAC(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1ccc2ccccc2c1
InChIInChI=1S/C16H15NO3/c18-15(7-8-16(19)20)17-10-9-12-5-6-13-3-1-2-4-14(13)11-12/h1-8,11H,9-10H2,(H,17,18)(H,19,20)/b8-7+
InChIKeyCUGYXISSUAKICG-BQYQJAHWSA-N
MW269.30 g/mol
LogP2.14
Rot. Bonds5

About (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid

(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid (PubChem CID 115177298) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
PubChem CID115177298
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCc1ccc2ccccc2c1
InChIInChI=1S/C16H15NO3/c18-15(7-8-16(19)20)17-10-9-12-5-6-13-3-1-2-4-14(13)11-12/h1-8,11H,9-10H2,(H,17,18)(H,19,20)/b8-7+
InChIKeyCUGYXISSUAKICG-BQYQJAHWSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-naphthalen-2-ylethyl)-2-sulfanylacetamide
CID 87319954
4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 71379311
(Z)-4-[2-(4-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 91975323
(E)-4-(2-naphthalen-1-ylethylamino)-4-oxobut-2-enoic acid
CID 115177297
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
2-naphthalen-2-yl-N-(2-phenylethyl)acetamide
CID 26913082
(Z)-5-naphthalen-2-yl-4-oxopent-2-enoic acid
CID 59268445
2,2,2-trifluoro-N-(2-naphthalen-2-ylethyl)acetamide
CID 19963458
(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 115177285
2-amino-N-(2-naphthalen-2-ylethyl)propanamide
CID 115152538
4-[2-[4-hydroxy-3-[(2-methylphenyl)diazenyl]phenyl]ethylamino]-4-oxobut-2-enoic acid
CID 136618059
(E)-4-naphthalen-2-ylbut-2-enoic acid
CID 11789094

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid (CID 115177298) is (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCCc1ccc2ccccc2c1.
What is the InChIKey of (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid?
The InChIKey is CUGYXISSUAKICG-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15(7-8-16(19)20)17-10-9-12-5-6-13-3-1-2-4-14(13)11-12/h1-8,11H,9-10H2,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid?
(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 115177298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).