ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate

C28H22BrNO3 — CID 13009940

IUPACethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c3ccccc3c(Br)c3ccccc23)noc1CCc1ccccc1
InChIInChI=1S/C28H22BrNO3/c1-2-32-28(31)25-23(17-16-18-10-4-3-5-11-18)33-30-27(25)24-19-12-6-8-14-21(19)26(29)22-15-9-7-13-20(22)24/h3-15H,2,16-17H2,1H3
InChIKeyQTCYVBJSDLAXLB-UHFFFAOYSA-N
MW500.39 g/mol
LogP7.37
Rot. Bonds6

About ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate

ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate (PubChem CID 13009940) has the molecular formula C28H22BrNO3 and a molecular weight of 500.39 g/mol. Its IUPAC name is ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate
PubChem CID13009940
Molecular FormulaC28H22BrNO3
Molecular Weight500.39 g/mol
Exact Mass499.08
IUPAC Nameethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c3ccccc3c(Br)c3ccccc23)noc1CCc1ccccc1
InChIInChI=1S/C28H22BrNO3/c1-2-32-28(31)25-23(17-16-18-10-4-3-5-11-18)33-30-27(25)24-19-12-6-8-14-21(19)26(29)22-15-9-7-13-20(22)24/h3-15H,2,16-17H2,1H3
InChIKeyQTCYVBJSDLAXLB-UHFFFAOYSA-N
XLogP7.37
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.39
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-acetyl-5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 11033486
ethyl 3-acridin-9-yl-5-methyl-1,2-oxazole-4-carboxylate
CID 10065337
diethyl 3-(2-phenylethyl)-1,2-oxazole-4,5-dicarboxylate
CID 146164028
triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
CID 15812358
ethyl 5-methyl-3-(2-methylnaphthalen-1-yl)-1,2-oxazole-4-carboxylate
CID 102309200
ethyl 4-phenyl-5-(2-phenylethyl)-1,3-oxazole-2-carboxylate
CID 143259904
ethyl 5-(2-phenylethyl)-1,2-oxazole-3-carboxylate
CID 90326174
ethyl 3-(2-methoxynaphthalen-1-yl)-5-methyl-1,2-oxazole-4-carboxylate
CID 102309206
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479
ethyl 3-benzoyl-5-methyl-1,2-oxazole-4-carboxylate
CID 102300604

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate (CID 13009940) is ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2c3ccccc3c(Br)c3ccccc23)noc1CCc1ccccc1.
What is the InChIKey of ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate?
The InChIKey is QTCYVBJSDLAXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrNO3/c1-2-32-28(31)25-23(17-16-18-10-4-3-5-11-18)33-30-27(25)24-19-12-6-8-14-21(19)26(29)22-15-9-7-13-20(22)24/h3-15H,2,16-17H2,1H3.
What are the key properties of ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate?
ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate has a molecular weight of 500.39 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(10-bromoanthracen-9-yl)-5-(2-phenylethyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 13009940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).