tert-butyl 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

C30H29Cl2N7O5 — CID 58116695

About tert-butyl 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

tert-butyl 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 58116695) has the molecular formula C30H29Cl2N7O5 and a molecular weight of 638.51 g/mol. Its IUPAC name is tert-butyl 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: tert-butyl 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: 58116695
• Molecular Formula: C30H29Cl2N7O5
• Molecular Weight: 638.51 g/mol
• Exact Mass: 637.16
• IUPAC Name: tert-butyl 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(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
• InChI: InChI=1S/C30H29Cl2N7O5/c1-30(2,3)44-28(42)16-24(34-26(40)12-9-20-14-21(31)10-11-25(20)39-17-33-37-38-39)22-15-23(35-36-29(22)32)19-7-5-18(6-8-19)13-27(41)43-4/h5-12,14-15,17,24H,13,16H2,1-4H3,(H,34,40)/b12-9+
• InChIKey: QORZJVQSBCXFIK-FMIVXFBMSA-N
• XLogP: 4.74
• TPSA: 151.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.51
LogP ≤ 5	4.74
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 tert-butyl 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 tert-butyl 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 58116695) is tert-butyl 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 tert-butyl 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 tert-butyl 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(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1.

What is the InChIKey of tert-butyl 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 QORZJVQSBCXFIK-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H29Cl2N7O5/c1-30(2,3)44-28(42)16-24(34-26(40)12-9-20-14-21(31)10-11-25(20)39-17-33-37-38-39)22-15-23(35-36-29(22)32)19-7-5-18(6-8-19)13-27(41)43-4/h5-12,14-15,17,24H,13,16H2,1-4H3,(H,34,40)/b12-9+.

What are the key properties of tert-butyl 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?

tert-butyl 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 638.51 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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 58116695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).