4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate

C73H63N11O12 — CID 122583380

IUPAC4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(CCOc3ccccc3-c3cnc[nH]3)cc2)cc1.O=C(Nc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1)c1cc(=O)[nH]c(=O)[nH]1.O=C(O)c1ccc(C(=O)Nc2ccc(CCOc3ccccc3-c3cnc[nH]3)cc2)cc1
InChIInChI=1S/C26H23N3O4.C25H21N3O4.C22H19N5O4/c1-32-26(31)20-10-8-19(9-11-20)25(30)29-21-12-6-18(7-13-21)14-15-33-24-5-3-2-4-22(24)23-16-27-17-28-23;29-24(18-7-9-19(10-8-18)25(30)31)28-20-11-5-17(6-12-20)13-14-32-23-4-2-1-3-21(23)22-15-26-16-27-22;28-20-11-17(26-22(30)27-20)21(29)25-15-7-5-14(6-8-15)9-10-31-19-4-2-1-3-16(19)18-12-23-13-24-18/h2-13,16-17H,14-15H2,1H3,(H,27,28)(H,29,30);1-12,15-16H,13-14H2,(H,26,27)(H,28,29)(H,30,31);1-8,11-13H,9-10H2,(H,23,24)(H,25,29)(H2,26,27,28,30)
InChIKeyXYWFGNIDSPGADL-UHFFFAOYSA-N
MW1286.37 g/mol
LogP11.71
Rot. Bonds23

About 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate

4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate (PubChem CID 122583380) has the molecular formula C73H63N11O12 and a molecular weight of 1286.37 g/mol. Its IUPAC name is 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Name4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate
PubChem CID122583380
Molecular FormulaC73H63N11O12
Molecular Weight1286.37 g/mol
Exact Mass1285.47
IUPAC Name4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(CCOc3ccccc3-c3cnc[nH]3)cc2)cc1.O=C(Nc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1)c1cc(=O)[nH]c(=O)[nH]1.O=C(O)c1ccc(C(=O)Nc2ccc(CCOc3ccccc3-c3cnc[nH]3)cc2)cc1
InChIInChI=1S/C26H23N3O4.C25H21N3O4.C22H19N5O4/c1-32-26(31)20-10-8-19(9-11-20)25(30)29-21-12-6-18(7-13-21)14-15-33-24-5-3-2-4-22(24)23-16-27-17-28-23;29-24(18-7-9-19(10-8-18)25(30)31)28-20-11-5-17(6-12-20)13-14-32-23-4-2-1-3-21(23)22-15-26-16-27-22;28-20-11-17(26-22(30)27-20)21(29)25-15-7-5-14(6-8-15)9-10-31-19-4-2-1-3-16(19)18-12-23-13-24-18/h2-13,16-17H,14-15H2,1H3,(H,27,28)(H,29,30);1-12,15-16H,13-14H2,(H,26,27)(H,28,29)(H,30,31);1-8,11-13H,9-10H2,(H,23,24)(H,25,29)(H2,26,27,28,30)
InChIKeyXYWFGNIDSPGADL-UHFFFAOYSA-N
XLogP11.71
TPSA330.35 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001286.37
LogP ≤ 511.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate?
The IUPAC name of 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate (CID 122583380) is 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(CCOc3ccccc3-c3cnc[nH]3)cc2)cc1.O=C(Nc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1)c1cc(=O)[nH]c(=O)[nH]1.O=C(O)c1ccc(C(=O)Nc2ccc(CCOc3ccccc3-c3cnc[nH]3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate?
The InChIKey is XYWFGNIDSPGADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4.C25H21N3O4.C22H19N5O4/c1-32-26(31)20-10-8-19(9-11-20)25(30)29-21-12-6-18(7-13-21)14-15-33-24-5-3-2-4-22(24)23-16-27-17-28-23;29-24(18-7-9-19(10-8-18)25(30)31)28-20-11-5-17(6-12-20)13-14-32-23-4-2-1-3-21(23)22-15-26-16-27-22;28-20-11-17(26-22(30)27-20)21(29)25-15-7-5-14(6-8-15)9-10-31-19-4-2-1-3-16(19)18-12-23-13-24-18/h2-13,16-17H,14-15H2,1H3,(H,27,28)(H,29,30);1-12,15-16H,13-14H2,(H,26,27)(H,28,29)(H,30,31);1-8,11-13H,9-10H2,(H,23,24)(H,25,29)(H2,26,27,28,30).
What are the key properties of 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate?
4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate has a molecular weight of 1286.37 g/mol, XLogP of 11.71, 23 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoic acid;N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide;methyl 4-[[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 122583380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).