tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate

C28H32N2O3 — CID 167592511

IUPACtert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cnnc(CCc3ccc(C)cc3)c2)cc1C1CC1C(=O)OC(C)(C)C
InChIInChI=1S/C28H32N2O3/c1-18-6-8-19(9-7-18)10-12-22-14-21(17-29-30-22)20-11-13-26(32-5)24(15-20)23-16-25(23)27(31)33-28(2,3)4/h6-9,11,13-15,17,23,25H,10,12,16H2,1-5H3
InChIKeyJXSNSJDWTDZPAO-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.69
Rot. Bonds7

About tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate

tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 167592511) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID167592511
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Nametert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cnnc(CCc3ccc(C)cc3)c2)cc1C1CC1C(=O)OC(C)(C)C
InChIInChI=1S/C28H32N2O3/c1-18-6-8-19(9-7-18)10-12-22-14-21(17-29-30-22)20-11-13-26(32-5)24(15-20)23-16-25(23)27(31)33-28(2,3)4/h6-9,11,13-15,17,23,25H,10,12,16H2,1-5H3
InChIKeyJXSNSJDWTDZPAO-UHFFFAOYSA-N
XLogP5.69
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate
CID 167661514
2-[2-methoxy-5-[6-[(4-methylphenoxy)methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 167637444
trans-ethyl (1S,2S)-2-[3-methoxy-6-[5-[2-(4-methylphenyl)ethyl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 167566488
tert-butyl 3-[2-(4-methylphenyl)ethyl]-2H-azirine-2-carboxylate
CID 170045700
tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280535
tert-butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135374954
trans-(1R,2R)-2-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 126566954
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
5-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109237774
trans-tert-butyl (1S,2S)-2-[3-chloro-6-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
CID 126586088
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
2-(3,4-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 18277843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate (CID 167592511) is tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate is COc1ccc(-c2cnnc(CCc3ccc(C)cc3)c2)cc1C1CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is JXSNSJDWTDZPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-18-6-8-19(9-7-18)10-12-22-14-21(17-29-30-22)20-11-13-26(32-5)24(15-20)23-16-25(23)27(31)33-28(2,3)4/h6-9,11,13-15,17,23,25H,10,12,16H2,1-5H3.
What are the key properties of tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate?
tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methoxy-5-[6-[2-(4-methylphenyl)ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167592511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).