3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid

C23H22N2O5 — CID 55883594

IUPAC3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCn1ccnc1COc1ccc(C(=O)/C=C/c2ccc(OCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O5/c1-25-14-13-24-22(25)16-30-20-9-5-18(6-10-20)21(26)11-4-17-2-7-19(8-3-17)29-15-12-23(27)28/h2-11,13-14H,12,15-16H2,1H3,(H,27,28)/b11-4+
InChIKeyOPTZEFNGQCZDAP-NYYWCZLTSA-N
MW406.44 g/mol
LogP3.75
Rot. Bonds10

About 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid

3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid (PubChem CID 55883594) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
PubChem CID55883594
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCn1ccnc1COc1ccc(C(=O)/C=C/c2ccc(OCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H22N2O5/c1-25-14-13-24-22(25)16-30-20-9-5-18(6-10-20)21(26)11-4-17-2-7-19(8-3-17)29-15-12-23(27)28/h2-11,13-14H,12,15-16H2,1H3,(H,27,28)/b11-4+
InChIKeyOPTZEFNGQCZDAP-NYYWCZLTSA-N
XLogP3.75
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 52658518
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
CID 52658522
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
CID 52658504
1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 75894759
4-[4-[(E)-3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802475
4-[4-[3-(4-butoxyphenyl)prop-2-enoyl]phenyl]butanoic acid
CID 67802477
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
3-[4-[(E)-3-[4-(carboxymethoxy)-3-methoxyphenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 55727835
N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylidene]hydroxylamine
CID 820947
(NZ)-N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylidene]hydroxylamine
CID 5409333
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid (CID 55883594) is 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid is Cn1ccnc1COc1ccc(C(=O)/C=C/c2ccc(OCCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is OPTZEFNGQCZDAP-NYYWCZLTSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-25-14-13-24-22(25)16-30-20-9-5-18(6-10-20)21(26)11-4-17-2-7-19(8-3-17)29-15-12-23(27)28/h2-11,13-14H,12,15-16H2,1H3,(H,27,28)/b11-4+.
What are the key properties of 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid?
3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 406.44 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 55883594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).