[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate

C23H25NO3 — CID 2511499

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1c2ccccc2cc2ccccc12)C(C)C
InChIInChI=1S/C23H25NO3/c1-15(2)24(16(3)4)21(25)14-27-23(26)22-19-11-7-5-9-17(19)13-18-10-6-8-12-20(18)22/h5-13,15-16H,14H2,1-4H3
InChIKeyKPEDGXPXEFOZME-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.80
Rot. Bonds5

About [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate

[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 2511499) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
PubChem CID2511499
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1c2ccccc2cc2ccccc12)C(C)C
InChIInChI=1S/C23H25NO3/c1-15(2)24(16(3)4)21(25)14-27-23(26)22-19-11-7-5-9-17(19)13-18-10-6-8-12-20(18)22/h5-13,15-16H,14H2,1-4H3
InChIKeyKPEDGXPXEFOZME-UHFFFAOYSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
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-[di(propan-2-yl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7485849
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 8022169
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
CID 2630406
phenacyl anthracene-9-carboxylate
CID 3297262
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9451057
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
propan-2-yl anthracene-9-carboxylate
CID 12646743
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 9231185
[2-(4-methoxyphenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786608
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
CID 3996616

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate (CID 2511499) is [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate is CC(C)N(C(=O)COC(=O)c1c2ccccc2cc2ccccc12)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is KPEDGXPXEFOZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-15(2)24(16(3)4)21(25)14-27-23(26)22-19-11-7-5-9-17(19)13-18-10-6-8-12-20(18)22/h5-13,15-16H,14H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 2511499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).