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

C28H27Cl2N7O3 — CID 58116609

IUPACmethyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(C(CC(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIInChI=1S/C28H27Cl2N7O3/c1-17(2)12-24(32-26(38)11-8-20-14-21(29)9-10-25(20)37-16-31-35-36-37)22-15-23(33-34-28(22)30)19-6-4-18(5-7-19)13-27(39)40-3/h4-11,14-17,24H,12-13H2,1-3H3,(H,32,38)/b11-8+
InChIKeyHACKZQMCJDRFLM-DHZHZOJOSA-N
MW580.48 g/mol
LogP5.06
Rot. Bonds10

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

methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate (PubChem CID 58116609) has the molecular formula C28H27Cl2N7O3 and a molecular weight of 580.48 g/mol. Its IUPAC name is methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate
PubChem CID58116609
Molecular FormulaC28H27Cl2N7O3
Molecular Weight580.48 g/mol
Exact Mass579.16
IUPAC Namemethyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(C(CC(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIInChI=1S/C28H27Cl2N7O3/c1-17(2)12-24(32-26(38)11-8-20-14-21(29)9-10-25(20)37-16-31-35-36-37)22-15-23(33-34-28(22)30)19-6-4-18(5-7-19)13-27(39)40-3/h4-11,14-17,24H,12-13H2,1-3H3,(H,32,38)/b11-8+
InChIKeyHACKZQMCJDRFLM-DHZHZOJOSA-N
XLogP5.06
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate (CID 58116609) is methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc(C(CC(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1.
What is the InChIKey of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate?
The InChIKey is HACKZQMCJDRFLM-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H27Cl2N7O3/c1-17(2)12-24(32-26(38)11-8-20-14-21(29)9-10-25(20)37-16-31-35-36-37)22-15-23(33-34-28(22)30)19-6-4-18(5-7-19)13-27(39)40-3/h4-11,14-17,24H,12-13H2,1-3H3,(H,32,38)/b11-8+.
What are the key properties of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate?
methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate has a molecular weight of 580.48 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-methylbutyl]pyridazin-3-yl]phenyl]acetate is sourced from PubChem (CID 58116609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).