3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

C24H26N2O4 — CID 68684525

IUPAC3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1ccc(OCc2ccc3c(c2)C(C)(C)CO3)cc1
InChIInChI=1S/C24H26N2O4/c1-24(2)15-30-21-9-4-16(12-20(21)24)14-29-18-7-5-17(6-8-18)19(13-22(27)28)23-25-10-11-26(23)3/h4-12,19H,13-15H2,1-3H3,(H,27,28)
InChIKeyHNFKXXLELDENIK-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.28
Rot. Bonds7

About 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 68684525) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID68684525
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1ccc(OCc2ccc3c(c2)C(C)(C)CO3)cc1
InChIInChI=1S/C24H26N2O4/c1-24(2)15-30-21-9-4-16(12-20(21)24)14-29-18-7-5-17(6-8-18)19(13-22(27)28)23-25-10-11-26(23)3/h4-12,19H,13-15H2,1-3H3,(H,27,28)
InChIKeyHNFKXXLELDENIK-UHFFFAOYSA-N
XLogP4.28
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (CID 68684525) is 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is Cn1ccnc1C(CC(=O)O)c1ccc(OCc2ccc3c(c2)C(C)(C)CO3)cc1.
What is the InChIKey of 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is HNFKXXLELDENIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(2)15-30-21-9-4-16(12-20(21)24)14-29-18-7-5-17(6-8-18)19(13-22(27)28)23-25-10-11-26(23)3/h4-12,19H,13-15H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,3-dimethyl-2H-1-benzofuran-5-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 68684525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).