ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate

C27H23Cl2N5O4 — CID 46238682

IUPACethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1
InChIInChI=1S/C27H23Cl2N5O4/c1-3-34-25(35)23(31-27(37)32-24-20(28)14-30-15-21(24)29)13-22(33-34)18-9-5-7-16(11-18)17-8-6-10-19(12-17)26(36)38-4-2/h5-15H,3-4H2,1-2H3,(H2,30,31,32,37)
InChIKeyWLROMZXHFYKHBB-UHFFFAOYSA-N
MW552.42 g/mol
LogP6.12
Rot. Bonds7

About ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate

ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate (PubChem CID 46238682) has the molecular formula C27H23Cl2N5O4 and a molecular weight of 552.42 g/mol. Its IUPAC name is ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate
PubChem CID46238682
Molecular FormulaC27H23Cl2N5O4
Molecular Weight552.42 g/mol
Exact Mass551.11
IUPAC Nameethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1
InChIInChI=1S/C27H23Cl2N5O4/c1-3-34-25(35)23(31-27(37)32-24-20(28)14-30-15-21(24)29)13-22(33-34)18-9-5-7-16(11-18)17-8-6-10-19(12-17)26(36)38-4-2/h5-15H,3-4H2,1-2H3,(H2,30,31,32,37)
InChIKeyWLROMZXHFYKHBB-UHFFFAOYSA-N
XLogP6.12
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.42
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate?
The IUPAC name of ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate (CID 46238682) is ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(-c3cc(NC(=O)Nc4c(Cl)cncc4Cl)c(=O)n(CC)n3)c2)c1.
What is the InChIKey of ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate?
The InChIKey is WLROMZXHFYKHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5O4/c1-3-34-25(35)23(31-27(37)32-24-20(28)14-30-15-21(24)29)13-22(33-34)18-9-5-7-16(11-18)17-8-6-10-19(12-17)26(36)38-4-2/h5-15H,3-4H2,1-2H3,(H2,30,31,32,37).
What are the key properties of ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate?
ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate has a molecular weight of 552.42 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[5-[(3,5-dichloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]benzoate is sourced from PubChem (CID 46238682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).