methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate

C26H25Cl2N3O4 — CID 88930129

IUPACmethyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate
SMILESC=C/C=C(Oc1cc(Cl)c(C(=O)OC)cc1Cl)\C(=C/N)C(=O)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C26H25Cl2N3O4/c1-3-6-23(35-24-14-19(27)17(13-20(24)28)26(33)34-2)18(15-29)25(32)31-12-11-30(16-9-10-16)21-7-4-5-8-22(21)31/h3-8,13-16H,1,9-12,29H2,2H3/b18-15+,23-6+
InChIKeyCBKWXOLHHKWMQR-PQVRPFCFSA-N
MW514.41 g/mol
LogP5.09
Rot. Bonds7

About methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate

methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate (PubChem CID 88930129) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate
PubChem CID88930129
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Namemethyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate
SMILESC=C/C=C(Oc1cc(Cl)c(C(=O)OC)cc1Cl)\C(=C/N)C(=O)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C26H25Cl2N3O4/c1-3-6-23(35-24-14-19(27)17(13-20(24)28)26(33)34-2)18(15-29)25(32)31-12-11-30(16-9-10-16)21-7-4-5-8-22(21)31/h3-8,13-16H,1,9-12,29H2,2H3/b18-15+,23-6+
InChIKeyCBKWXOLHHKWMQR-PQVRPFCFSA-N
XLogP5.09
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate?
The IUPAC name of methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate (CID 88930129) is methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate.
What is the SMILES notation for methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate?
The canonical SMILES for methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate is C=C/C=C(Oc1cc(Cl)c(C(=O)OC)cc1Cl)\C(=C/N)C(=O)N1CCN(C2CC2)c2ccccc21.
What is the InChIKey of methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate?
The InChIKey is CBKWXOLHHKWMQR-PQVRPFCFSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-3-6-23(35-24-14-19(27)17(13-20(24)28)26(33)34-2)18(15-29)25(32)31-12-11-30(16-9-10-16)21-7-4-5-8-22(21)31/h3-8,13-16H,1,9-12,29H2,2H3/b18-15+,23-6+.
What are the key properties of methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate?
methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate has a molecular weight of 514.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1E,3E)-1-amino-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)hexa-1,3,5-trien-3-yl]oxy-2,5-dichlorobenzoate is sourced from PubChem (CID 88930129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).