2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid

C22H22N2O6 — CID 171983871

IUPAC2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C22H22N2O6/c1-13-4-6-15(7-5-13)12-24-20(25)17(23-22(24)28)10-16-8-9-18(19(11-16)29-3)30-14(2)21(26)27/h4-11,14H,12H2,1-3H3,(H,23,28)(H,26,27)/b17-10-
InChIKeySVUCSDBBMXPQSU-YVLHZVERSA-N
MW410.43 g/mol
LogP2.95
Rot. Bonds7

About 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid

2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 171983871) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
PubChem CID171983871
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C22H22N2O6/c1-13-4-6-15(7-5-13)12-24-20(25)17(23-22(24)28)10-16-8-9-18(19(11-16)29-3)30-14(2)21(26)27/h4-11,14H,12H2,1-3H3,(H,23,28)(H,26,27)/b17-10-
InChIKeySVUCSDBBMXPQSU-YVLHZVERSA-N
XLogP2.95
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 7325161
(2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 26364975
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 1021341
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126246397
(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126016097
(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236432
methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4317774
ethyl 2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1308213
methyl 2-[2-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126248533
methyl 2-[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 22779333
4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6254171
3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 4076719

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid (CID 171983871) is 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid is COc1cc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is SVUCSDBBMXPQSU-YVLHZVERSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-13-4-6-15(7-5-13)12-24-20(25)17(23-22(24)28)10-16-8-9-18(19(11-16)29-3)30-14(2)21(26)27/h4-11,14H,12H2,1-3H3,(H,23,28)(H,26,27)/b17-10-.
What are the key properties of 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid?
2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 410.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 171983871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).