methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate

C24H21N3O2 — CID 10971008

IUPACmethyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NCc3cnc[nH]3)cc2-c2ccccc2)c1
InChIInChI=1S/C24H21N3O2/c1-29-24(28)19-9-5-8-18(12-19)22-11-10-20(26-15-21-14-25-16-27-21)13-23(22)17-6-3-2-4-7-17/h2-14,16,26H,15H2,1H3,(H,25,27)
InChIKeyDBJWFWOZDBTYQP-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.14
Rot. Bonds6

About methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate

methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate (PubChem CID 10971008) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate
PubChem CID10971008
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Namemethyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(NCc3cnc[nH]3)cc2-c2ccccc2)c1
InChIInChI=1S/C24H21N3O2/c1-29-24(28)19-9-5-8-18(12-19)22-11-10-20(26-15-21-14-25-16-27-21)13-23(22)17-6-3-2-4-7-17/h2-14,16,26H,15H2,1H3,(H,25,27)
InChIKeyDBJWFWOZDBTYQP-UHFFFAOYSA-N
XLogP5.14
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate?
The IUPAC name of methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate (CID 10971008) is methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate.
What is the SMILES notation for methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate?
The canonical SMILES for methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate is COC(=O)c1cccc(-c2ccc(NCc3cnc[nH]3)cc2-c2ccccc2)c1.
What is the InChIKey of methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate?
The InChIKey is DBJWFWOZDBTYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-29-24(28)19-9-5-8-18(12-19)22-11-10-20(26-15-21-14-25-16-27-21)13-23(22)17-6-3-2-4-7-17/h2-14,16,26H,15H2,1H3,(H,25,27).
What are the key properties of methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate?
methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate has a molecular weight of 383.45 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate is sourced from PubChem (CID 10971008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).