ethyl 1,3,4-trimethyltriphenylene-2-carboxylate

C24H22O2 — CID 71733797

IUPACethyl 1,3,4-trimethyltriphenylene-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C)c2c3ccccc3c3ccccc3c2c1C
InChIInChI=1S/C24H22O2/c1-5-26-24(25)21-14(2)15(3)22-19-12-8-6-10-17(19)18-11-7-9-13-20(18)23(22)16(21)4/h6-13H,5H2,1-4H3
InChIKeySLWHPOKTUIJWIV-UHFFFAOYSA-N
MW342.44 g/mol
LogP6.25
Rot. Bonds2

About ethyl 1,3,4-trimethyltriphenylene-2-carboxylate

ethyl 1,3,4-trimethyltriphenylene-2-carboxylate (PubChem CID 71733797) has the molecular formula C24H22O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 1,3,4-trimethyltriphenylene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,4-trimethyltriphenylene-2-carboxylate
PubChem CID71733797
Molecular FormulaC24H22O2
Molecular Weight342.44 g/mol
Exact Mass342.16
IUPAC Nameethyl 1,3,4-trimethyltriphenylene-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C)c2c3ccccc3c3ccccc3c2c1C
InChIInChI=1S/C24H22O2/c1-5-26-24(25)21-14(2)15(3)22-19-12-8-6-10-17(19)18-11-7-9-13-20(18)23(22)16(21)4/h6-13H,5H2,1-4H3
InChIKeySLWHPOKTUIJWIV-UHFFFAOYSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,4-trimethyltriphenylene-2-carboxylate?
The IUPAC name of ethyl 1,3,4-trimethyltriphenylene-2-carboxylate (CID 71733797) is ethyl 1,3,4-trimethyltriphenylene-2-carboxylate.
What is the SMILES notation for ethyl 1,3,4-trimethyltriphenylene-2-carboxylate?
The canonical SMILES for ethyl 1,3,4-trimethyltriphenylene-2-carboxylate is CCOC(=O)c1c(C)c(C)c2c3ccccc3c3ccccc3c2c1C.
What is the InChIKey of ethyl 1,3,4-trimethyltriphenylene-2-carboxylate?
The InChIKey is SLWHPOKTUIJWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O2/c1-5-26-24(25)21-14(2)15(3)22-19-12-8-6-10-17(19)18-11-7-9-13-20(18)23(22)16(21)4/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 1,3,4-trimethyltriphenylene-2-carboxylate?
ethyl 1,3,4-trimethyltriphenylene-2-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,4-trimethyltriphenylene-2-carboxylate is sourced from PubChem (CID 71733797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).