[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate

C27H25NO3 — CID 3410069

IUPAC[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H25NO3/c1-3-18(2)21-12-8-9-15-24(21)28-25(29)17-31-27(30)26-22-13-6-4-10-19(22)16-20-11-5-7-14-23(20)26/h4-16,18H,3,17H2,1-2H3,(H,28,29)
InChIKeyDDUDDZOUKFINHF-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.30
Rot. Bonds6

About [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate

[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 3410069) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
PubChem CID3410069
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
SMILESCCC(C)c1ccccc1NC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H25NO3/c1-3-18(2)21-12-8-9-15-24(21)28-25(29)17-31-27(30)26-22-13-6-4-10-19(22)16-20-11-5-7-14-23(20)26/h4-16,18H,3,17H2,1-2H3,(H,28,29)
InChIKeyDDUDDZOUKFINHF-UHFFFAOYSA-N
XLogP6.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194054
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847154
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484632
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485747
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7306286
2-O-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483233
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
CID 2630406
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356

Frequently Asked Questions

What is the IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate (CID 3410069) is [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate is CCC(C)c1ccccc1NC(=O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is DDUDDZOUKFINHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-3-18(2)21-12-8-9-15-24(21)28-25(29)17-31-27(30)26-22-13-6-4-10-19(22)16-20-11-5-7-14-23(20)26/h4-16,18H,3,17H2,1-2H3,(H,28,29).
What are the key properties of [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate?
[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 3410069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).