2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid

C32H22N2O8S2 — CID 3709834

IUPAC2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
SMILESO=C1C(=Cc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)N1c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C32H22N2O8S2/c35-32-27(20-21-9-7-14-24(19-21)42-23-12-5-2-6-13-23)33-31(22-10-3-1-4-11-22)34(32)28-18-17-25-26(30(28)44(39,40)41)15-8-16-29(25)43(36,37)38/h1-20H,(H,36,37,38)(H,39,40,41)
InChIKeyATANGRIGWTWTCV-UHFFFAOYSA-N
MW626.67 g/mol
LogP5.96
Rot. Bonds7

About 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid

2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid (PubChem CID 3709834) has the molecular formula C32H22N2O8S2 and a molecular weight of 626.67 g/mol. Its IUPAC name is 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
PubChem CID3709834
Molecular FormulaC32H22N2O8S2
Molecular Weight626.67 g/mol
Exact Mass626.08
IUPAC Name2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
SMILESO=C1C(=Cc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)N1c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C32H22N2O8S2/c35-32-27(20-21-9-7-14-24(19-21)42-23-12-5-2-6-13-23)33-31(22-10-3-1-4-11-22)34(32)28-18-17-25-26(30(28)44(39,40)41)15-8-16-29(25)43(36,37)38/h1-20H,(H,36,37,38)(H,39,40,41)
InChIKeyATANGRIGWTWTCV-UHFFFAOYSA-N
XLogP5.96
TPSA150.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
CID 3763997
2-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid
CID 6525376
2-(4-cinnamylidene-5-oxo-2-phenylimidazol-1-yl)naphthalene-1,5-disulfonic acid
CID 3681661
5-[(3-phenoxyphenyl)methylidene]-2-phenyl-3-(5-phenylsulfanyl-1H-benzimidazol-2-yl)imidazol-4-one
CID 135518444
N-methyl-N-[4-[(4E)-5-oxo-4-[(4-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]phenyl]acetamide
CID 26476935
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonate
CID 7832187
(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-phenylimidazol-4-one
CID 26476887
N-[4-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 26476959
3-[[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]amino]indol-2-one
CID 3576922
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
CID 164620800
3-(2,4-dimethylphenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
CID 6617680
(5E)-5-benzylidene-3-(4-methoxy-2-nitrophenyl)-2-phenylimidazol-4-one
CID 7343823

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid (CID 3709834) is 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid is O=C1C(=Cc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)N1c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O.
What is the InChIKey of 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid?
The InChIKey is ATANGRIGWTWTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O8S2/c35-32-27(20-21-9-7-14-24(19-21)42-23-12-5-2-6-13-23)33-31(22-10-3-1-4-11-22)34(32)28-18-17-25-26(30(28)44(39,40)41)15-8-16-29(25)43(36,37)38/h1-20H,(H,36,37,38)(H,39,40,41).
What are the key properties of 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid?
2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid has a molecular weight of 626.67 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-4-[(3-phenoxyphenyl)methylidene]-2-phenylimidazol-1-yl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 3709834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).