methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate

C27H23Cl2N7O5 — CID 58116742

About methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate

methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate (PubChem CID 58116742) has the molecular formula C27H23Cl2N7O5 and a molecular weight of 596.43 g/mol. Its IUPAC name is methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate
• PubChem CID: 58116742
• Molecular Formula: C27H23Cl2N7O5
• Molecular Weight: 596.43 g/mol
• Exact Mass: 595.11
• IUPAC Name: methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate
• SMILES: COC(=O)Cc1ccc(-c2cc(C(CC(=O)OC)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
• InChI: InChI=1S/C27H23Cl2N7O5/c1-40-25(38)11-16-3-5-17(6-4-16)21-13-20(27(29)33-32-21)22(14-26(39)41-2)31-24(37)10-7-18-12-19(28)8-9-23(18)36-15-30-34-35-36/h3-10,12-13,15,22H,11,14H2,1-2H3,(H,31,37)/b10-7+
• InChIKey: JRNIERSLZQDVBG-JXMROGBWSA-N
• XLogP: 3.58
• TPSA: 151.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.43
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate?

The IUPAC name of methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate (CID 58116742) is methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate?

The canonical SMILES for methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate is COC(=O)Cc1ccc(-c2cc(C(CC(=O)OC)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1.

What is the InChIKey of methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate?

The InChIKey is JRNIERSLZQDVBG-JXMROGBWSA-N. The full InChI is InChI=1S/C27H23Cl2N7O5/c1-40-25(38)11-16-3-5-17(6-4-16)21-13-20(27(29)33-32-21)22(14-26(39)41-2)31-24(37)10-7-18-12-19(28)8-9-23(18)36-15-30-34-35-36/h3-10,12-13,15,22H,11,14H2,1-2H3,(H,31,37)/b10-7+.

What are the key properties of methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate?

methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate has a molecular weight of 596.43 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-chloro-6-[4-(2-methoxy-2-oxoethyl)phenyl]pyridazin-4-yl]-3-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 58116742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).