methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C29H26ClN3O4 — CID 71265854

IUPACmethyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-n4cncc4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C29H26ClN3O4/c1-19(24-5-3-4-6-25(24)30)37-28(35)32-26-17-31-18-33(26)23-13-9-21(10-14-23)20-7-11-22(12-8-20)29(15-16-29)27(34)36-2/h3-14,17-19H,15-16H2,1-2H3,(H,32,35)/t19-/m1/s1
InChIKeySTCSTGLUZRSFBQ-LJQANCHMSA-N
MW516.00 g/mol
LogP6.71
Rot. Bonds7

About methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71265854) has the molecular formula C29H26ClN3O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71265854
Molecular FormulaC29H26ClN3O4
Molecular Weight516.00 g/mol
Exact Mass515.16
IUPAC Namemethyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(-n4cncc4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CC1
InChIInChI=1S/C29H26ClN3O4/c1-19(24-5-3-4-6-25(24)30)37-28(35)32-26-17-31-18-33(26)23-13-9-21(10-14-23)20-7-11-22(12-8-20)29(15-16-29)27(34)36-2/h3-14,17-19H,15-16H2,1-2H3,(H,32,35)/t19-/m1/s1
InChIKeySTCSTGLUZRSFBQ-LJQANCHMSA-N
XLogP6.71
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71265854) is methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-n4cncc4NC(=O)O[C@H](C)c4ccccc4Cl)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is STCSTGLUZRSFBQ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H26ClN3O4/c1-19(24-5-3-4-6-25(24)30)37-28(35)32-26-17-31-18-33(26)23-13-9-21(10-14-23)20-7-11-22(12-8-20)29(15-16-29)27(34)36-2/h3-14,17-19H,15-16H2,1-2H3,(H,32,35)/t19-/m1/s1.
What are the key properties of methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 516.00 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71265854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).