(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid

C24H24N2O4 — CID 59430982

IUPAC(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
SMILESCc1ccc(C(=O)c2nccn2Cc2ccc(/C=C/CO[C@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C24H24N2O4/c1-17-5-11-21(12-6-17)22(27)23-25-13-14-26(23)16-20-9-7-19(8-10-20)4-3-15-30-18(2)24(28)29/h3-14,18H,15-16H2,1-2H3,(H,28,29)/b4-3+/t18-/m1/s1
InChIKeyBJONJHHJAADCEJ-OAJJDEHYSA-N
MW404.47 g/mol
LogP3.97
Rot. Bonds9

About (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid

(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid (PubChem CID 59430982) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
PubChem CID59430982
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
SMILESCc1ccc(C(=O)c2nccn2Cc2ccc(/C=C/CO[C@H](C)C(=O)O)cc2)cc1
InChIInChI=1S/C24H24N2O4/c1-17-5-11-21(12-6-17)22(27)23-25-13-14-26(23)16-20-9-7-19(8-10-20)4-3-15-30-18(2)24(28)29/h3-14,18H,15-16H2,1-2H3,(H,28,29)/b4-3+/t18-/m1/s1
InChIKeyBJONJHHJAADCEJ-OAJJDEHYSA-N
XLogP3.97
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
The IUPAC name of (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid (CID 59430982) is (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
The canonical SMILES for (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid is Cc1ccc(C(=O)c2nccn2Cc2ccc(/C=C/CO[C@H](C)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
The InChIKey is BJONJHHJAADCEJ-OAJJDEHYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-17-5-11-21(12-6-17)22(27)23-25-13-14-26(23)16-20-9-7-19(8-10-20)4-3-15-30-18(2)24(28)29/h3-14,18H,15-16H2,1-2H3,(H,28,29)/b4-3+/t18-/m1/s1.
What are the key properties of (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid?
(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid has a molecular weight of 404.47 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid is sourced from PubChem (CID 59430982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).