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

C43H31N3O6 — CID 122371002

IUPAC4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/c2ccc(C(c3ccc(/N=C/c4ccc(C(=O)O)cc4)cc3)c3ccc(/N=C/c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H31N3O6/c47-41(48)34-7-1-28(2-8-34)25-44-37-19-13-31(14-20-37)40(32-15-21-38(22-16-32)45-26-29-3-9-35(10-4-29)42(49)50)33-17-23-39(24-18-33)46-27-30-5-11-36(12-6-30)43(51)52/h1-27,40H,(H,47,48)(H,49,50)(H,51,52)/b44-25+,45-26+,46-27+
InChIKeyHHEWTRYSODNOAT-ZZTBTFBFSA-N
MW685.74 g/mol
LogP9.21
Rot. Bonds12

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

4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid (PubChem CID 122371002) has the molecular formula C43H31N3O6 and a molecular weight of 685.74 g/mol. Its IUPAC name is 4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid
PubChem CID122371002
Molecular FormulaC43H31N3O6
Molecular Weight685.74 g/mol
Exact Mass685.22
IUPAC Name4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/c2ccc(C(c3ccc(/N=C/c4ccc(C(=O)O)cc4)cc3)c3ccc(/N=C/c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H31N3O6/c47-41(48)34-7-1-28(2-8-34)25-44-37-19-13-31(14-20-37)40(32-15-21-38(22-16-32)45-26-29-3-9-35(10-4-29)42(49)50)33-17-23-39(24-18-33)46-27-30-5-11-36(12-6-30)43(51)52/h1-27,40H,(H,47,48)(H,49,50)(H,51,52)/b44-25+,45-26+,46-27+
InChIKeyHHEWTRYSODNOAT-ZZTBTFBFSA-N
XLogP9.21
TPSA148.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.74
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
4-[(4-hydroxyphenyl)methylideneamino]benzoic acid
CID 2306645
4-[(4-methylphenyl)iminomethyl]benzoic acid
CID 3402295
1-[4-[(4-propan-2-ylphenyl)methylideneamino]phenyl]ethanone
CID 4017717
4-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 1240043
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid?
The IUPAC name of 4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid (CID 122371002) is 4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid is O=C(O)c1ccc(/C=N/c2ccc(C(c3ccc(/N=C/c4ccc(C(=O)O)cc4)cc3)c3ccc(/N=C/c4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid?
The InChIKey is HHEWTRYSODNOAT-ZZTBTFBFSA-N. The full InChI is InChI=1S/C43H31N3O6/c47-41(48)34-7-1-28(2-8-34)25-44-37-19-13-31(14-20-37)40(32-15-21-38(22-16-32)45-26-29-3-9-35(10-4-29)42(49)50)33-17-23-39(24-18-33)46-27-30-5-11-36(12-6-30)43(51)52/h1-27,40H,(H,47,48)(H,49,50)(H,51,52)/b44-25+,45-26+,46-27+.
What are the key properties of 4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid?
4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid has a molecular weight of 685.74 g/mol, XLogP of 9.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis[4-[(4-carboxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]benzoic acid is sourced from PubChem (CID 122371002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).