4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid

C22H16N2O4 — CID 3419658

IUPAC4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C22H16N2O4/c25-21(26)17-5-9-19(10-6-17)23-13-15-1-2-16(4-3-15)14-24-20-11-7-18(8-12-20)22(27)28/h1-14H,(H,25,26)(H,27,28)/b23-13+,24-14+
InChIKeyIWDAJIGSYCLHBO-RNIAWFEPSA-N
MW372.38 g/mol
LogP4.58
Rot. Bonds6

About 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid

4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid (PubChem CID 3419658) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
PubChem CID3419658
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C22H16N2O4/c25-21(26)17-5-9-19(10-6-17)23-13-15-1-2-16(4-3-15)14-24-20-11-7-18(8-12-20)22(27)28/h1-14H,(H,25,26)(H,27,28)/b23-13+,24-14+
InChIKeyIWDAJIGSYCLHBO-RNIAWFEPSA-N
XLogP4.58
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxyphenyl)methylideneamino]benzoic acid
CID 2306645
4-[(4-methylphenyl)iminomethyl]benzoic acid
CID 3402295
4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid
CID 122371002
4-(naphthalen-2-ylmethylideneamino)benzoic acid
CID 71359398
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
4-(ethylideneamino)benzoic acid
CID 58717150
4-[[4-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]iminomethyl]benzoic acid
CID 94831942
4-(9H-fluoren-2-ylmethylideneamino)benzoic acid
CID 176718188
4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid
CID 102014245
(Z)-1-[4-(benzylideneamino)phenyl]-3-phenylprop-2-en-1-one
CID 45069295
4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824130
1-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]ethanone
CID 4017717

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid (CID 3419658) is 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid?
The InChIKey is IWDAJIGSYCLHBO-RNIAWFEPSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-21(26)17-5-9-19(10-6-17)23-13-15-1-2-16(4-3-15)14-24-20-11-7-18(8-12-20)22(27)28/h1-14H,(H,25,26)(H,27,28)/b23-13+,24-14+.
What are the key properties of 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid?
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 3419658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).