2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid

C21H19N3O4 — CID 71870866

IUPAC2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid
SMILESCc1cc(C=CC(=O)c2cccc(OC(C)C(=O)O)c2)ccc1-n1cncn1
InChIInChI=1S/C21H19N3O4/c1-14-10-16(6-8-19(14)24-13-22-12-23-24)7-9-20(25)17-4-3-5-18(11-17)28-15(2)21(26)27/h3-13,15H,1-2H3,(H,26,27)
InChIKeyOOXKTDDTIFENPM-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.32
Rot. Bonds7

About 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid

2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid (PubChem CID 71870866) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid
PubChem CID71870866
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid
SMILESCc1cc(C=CC(=O)c2cccc(OC(C)C(=O)O)c2)ccc1-n1cncn1
InChIInChI=1S/C21H19N3O4/c1-14-10-16(6-8-19(14)24-13-22-12-23-24)7-9-20(25)17-4-3-5-18(11-17)28-15(2)21(26)27/h3-13,15H,1-2H3,(H,26,27)
InChIKeyOOXKTDDTIFENPM-UHFFFAOYSA-N
XLogP3.32
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
CID 95245303
(E)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 46518048
1-(3-chlorophenyl)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 76858273
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 167944830
2-[(E)-2-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]ethenyl]-1H-pyrimidin-6-one
CID 75382308
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19560724
N-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8827445
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 48837152
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
(2R)-2-(3-methylphenoxy)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 8782270
3-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]butanoic acid
CID 119221375

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid (CID 71870866) is 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid is Cc1cc(C=CC(=O)c2cccc(OC(C)C(=O)O)c2)ccc1-n1cncn1.
What is the InChIKey of 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid?
The InChIKey is OOXKTDDTIFENPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-10-16(6-8-19(14)24-13-22-12-23-24)7-9-20(25)17-4-3-5-18(11-17)28-15(2)21(26)27/h3-13,15H,1-2H3,(H,26,27).
What are the key properties of 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid?
2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoyl]phenoxy]propanoic acid is sourced from PubChem (CID 71870866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).