ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

About ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 98463448) has the molecular formula C26H24Cl2N4O5 and a molecular weight of 543.41 g/mol. Its IUPAC name is ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Name	ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID	98463448
Molecular Formula	C26H24Cl2N4O5
Molecular Weight	543.41 g/mol
Exact Mass	542.11
IUPAC Name	ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES	CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
InChI	InChI=1S/C26H24Cl2N4O5/c1-5-36-26(35)18-13-17-22(29-21-8-6-7-11-31(21)25(17)34)32(14(2)3)23(18)30-24(33)15(4)37-20-10-9-16(27)12-19(20)28/h6-15H,5H2,1-4H3/b30-23-/t15-/m1/s1
InChIKey	FOTLPWMNGJBTTG-RADFDNFISA-N
XLogP	4.61
TPSA	104.26 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The IUPAC name of ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 98463448) is ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

What is the SMILES notation for ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The canonical SMILES for ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl.

What is the InChIKey of ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

The InChIKey is FOTLPWMNGJBTTG-RADFDNFISA-N. The full InChI is InChI=1S/C26H24Cl2N4O5/c1-5-36-26(35)18-13-17-22(29-21-8-6-7-11-31(21)25(17)34)32(14(2)3)23(18)30-24(33)15(4)37-20-10-9-16(27)12-19(20)28/h6-15H,5H2,1-4H3/b30-23-/t15-/m1/s1.

What are the key properties of ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?

ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 543.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 98463448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).