2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate

C50H50N6O6 — CID 70100355

IUPAC2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate
SMILESCc1cccc(C(Cc2ccc3ccccc3n2)OCc2cnc[nH]2)c1C(=O)O.Cc1cccc(C(Cc2ccc3ccccc3n2)OCc2cnc[nH]2)c1C(=O)OCC(C)C
InChIInChI=1S/C27H29N3O3.C23H21N3O3/c1-18(2)15-33-27(31)26-19(3)7-6-9-23(26)25(32-16-22-14-28-17-29-22)13-21-12-11-20-8-4-5-10-24(20)30-21;1-15-5-4-7-19(22(15)23(27)28)21(29-13-18-12-24-14-25-18)11-17-10-9-16-6-2-3-8-20(16)26-17/h4-12,14,17-18,25H,13,15-16H2,1-3H3,(H,28,29);2-10,12,14,21H,11,13H2,1H3,(H,24,25)(H,27,28)
InChIKeyXBGDYACJMQAQIC-UHFFFAOYSA-N
MW830.99 g/mol
LogP10.04
Rot. Bonds16

About 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate

2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate (PubChem CID 70100355) has the molecular formula C50H50N6O6 and a molecular weight of 830.99 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate.

Molecular Properties

Compound Name2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate
PubChem CID70100355
Molecular FormulaC50H50N6O6
Molecular Weight830.99 g/mol
Exact Mass830.38
IUPAC Name2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate
SMILESCc1cccc(C(Cc2ccc3ccccc3n2)OCc2cnc[nH]2)c1C(=O)O.Cc1cccc(C(Cc2ccc3ccccc3n2)OCc2cnc[nH]2)c1C(=O)OCC(C)C
InChIInChI=1S/C27H29N3O3.C23H21N3O3/c1-18(2)15-33-27(31)26-19(3)7-6-9-23(26)25(32-16-22-14-28-17-29-22)13-21-12-11-20-8-4-5-10-24(20)30-21;1-15-5-4-7-19(22(15)23(27)28)21(29-13-18-12-24-14-25-18)11-17-10-9-16-6-2-3-8-20(16)26-17/h4-12,14,17-18,25H,13,15-16H2,1-3H3,(H,28,29);2-10,12,14,21H,11,13H2,1H3,(H,24,25)(H,27,28)
InChIKeyXBGDYACJMQAQIC-UHFFFAOYSA-N
XLogP10.04
TPSA165.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.99
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate?
The IUPAC name of 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate (CID 70100355) is 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate.
What is the SMILES notation for 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate?
The canonical SMILES for 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate is Cc1cccc(C(Cc2ccc3ccccc3n2)OCc2cnc[nH]2)c1C(=O)O.Cc1cccc(C(Cc2ccc3ccccc3n2)OCc2cnc[nH]2)c1C(=O)OCC(C)C.
What is the InChIKey of 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate?
The InChIKey is XBGDYACJMQAQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3.C23H21N3O3/c1-18(2)15-33-27(31)26-19(3)7-6-9-23(26)25(32-16-22-14-28-17-29-22)13-21-12-11-20-8-4-5-10-24(20)30-21;1-15-5-4-7-19(22(15)23(27)28)21(29-13-18-12-24-14-25-18)11-17-10-9-16-6-2-3-8-20(16)26-17/h4-12,14,17-18,25H,13,15-16H2,1-3H3,(H,28,29);2-10,12,14,21H,11,13H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate?
2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate has a molecular weight of 830.99 g/mol, XLogP of 10.04, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoic acid;2-methylpropyl 2-[1-(1H-imidazol-5-ylmethoxy)-2-quinolin-2-ylethyl]-6-methylbenzoate is sourced from PubChem (CID 70100355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).