4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid

C18H14N2O5 — CID 2913811

IUPAC4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NC(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)cc2)N1
InChIInChI=1S/C18H14N2O5/c21-16-15(19-18(24)20-16)9-11-3-7-14(8-4-11)25-10-12-1-5-13(6-2-12)17(22)23/h1-9H,10H2,(H,22,23)(H2,19,20,21,24)
InChIKeyKTGZGMXRDJXCKX-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.14
Rot. Bonds5

About 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 2913811) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID2913811
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C1NC(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)cc2)N1
InChIInChI=1S/C18H14N2O5/c21-16-15(19-18(24)20-16)9-11-3-7-14(8-4-11)25-10-12-1-5-13(6-2-12)17(22)23/h1-9H,10H2,(H,22,23)(H2,19,20,21,24)
InChIKeyKTGZGMXRDJXCKX-UHFFFAOYSA-N
XLogP2.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2914266
methyl 4-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoate
CID 6250967
4-[[2-bromo-4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 1334608
(5Z)-5-[(4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 11253625
(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 1121429
4-[[4-[(Z)-[1-(4-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 94850981
4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1368300
4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate
CID 7371539
4-phenylmethoxybenzoic acid
CID 68896574
(5E)-5-[(4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 727382
4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3902892
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 2913811) is 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C1NC(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)cc2)N1.
What is the InChIKey of 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is KTGZGMXRDJXCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c21-16-15(19-18(24)20-16)9-11-3-7-14(8-4-11)25-10-12-1-5-13(6-2-12)17(22)23/h1-9H,10H2,(H,22,23)(H2,19,20,21,24).
What are the key properties of 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 338.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 2913811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).