ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C26H23NO5 — CID 2413548

IUPACethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H23NO5/c1-4-31-25(29)23-16(3)27-15(2)22(23)21(28)14-32-26(30)24-19-11-7-5-9-17(19)13-18-10-6-8-12-20(18)24/h5-13,27H,4,14H2,1-3H3
InChIKeyMGILQDQGEJDLJA-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.15
Rot. Bonds6

About ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2413548) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2413548
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Nameethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H23NO5/c1-4-31-25(29)23-16(3)27-15(2)22(23)21(28)14-32-26(30)24-19-11-7-5-9-17(19)13-18-10-6-8-12-20(18)24/h5-13,27H,4,14H2,1-3H3
InChIKeyMGILQDQGEJDLJA-UHFFFAOYSA-N
XLogP5.15
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2089509
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
phenacyl anthracene-9-carboxylate
CID 3297262
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510732
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
ethyl 2,5-dimethyl-4-[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7833454
[2-(4-methoxyphenyl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786608
ethyl 2,5-dimethyl-4-[2-(3-methylthiophene-2-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4786309
ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7229808
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7903289

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 2413548) is ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MGILQDQGEJDLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-4-31-25(29)23-16(3)27-15(2)22(23)21(28)14-32-26(30)24-19-11-7-5-9-17(19)13-18-10-6-8-12-20(18)24/h5-13,27H,4,14H2,1-3H3.
What are the key properties of ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2413548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).