3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde

C28H20N2O5 — CID 137256651

IUPAC3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde
SMILESO=Cc1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc(C=O)c4O)cc3)cc2)c1O
InChIInChI=1S/C28H20N2O5/c31-17-21-5-1-3-19(27(21)33)15-29-23-7-11-25(12-8-23)35-26-13-9-24(10-14-26)30-16-20-4-2-6-22(18-32)28(20)34/h1-18,33-34H/b29-15+,30-16+
InChIKeyKXBQWHUHXVLUKC-CMNXJCJSSA-N
MW464.48 g/mol
LogP6.02
Rot. Bonds8

About 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde

3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde (PubChem CID 137256651) has the molecular formula C28H20N2O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde
PubChem CID137256651
Molecular FormulaC28H20N2O5
Molecular Weight464.48 g/mol
Exact Mass464.14
IUPAC Name3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde
SMILESO=Cc1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc(C=O)c4O)cc3)cc2)c1O
InChIInChI=1S/C28H20N2O5/c31-17-21-5-1-3-19(27(21)33)15-29-23-7-11-25(12-8-23)35-26-13-9-24(10-14-26)30-16-20-4-2-6-22(18-32)28(20)34/h1-18,33-34H/b29-15+,30-16+
InChIKeyKXBQWHUHXVLUKC-CMNXJCJSSA-N
XLogP6.02
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[[4-[4-[(3-fluoro-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 135939522
2-[(4-phenoxyphenyl)iminomethyl]phenol
CID 724452
2-[[4-(4-methylphenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172966
2-[[4-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-6-methylphenol
CID 137256616
bis(cobalt(2+));bis(2-ethoxy-6-[[4-[4-[(3-ethoxy-2-oxidophenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenolate)
CID 139168001
2-[[4-(3-chlorophenoxy)phenyl]iminomethyl]-6-nitrophenol
CID 137172953
3,6-bis[(4-methoxyphenyl)iminomethyl]benzene-1,2-diol
CID 136775481
2-hydroxy-5-methyl-3-(phenyliminomethyl)benzaldehyde
CID 136741770
2,3-dihydroxybenzaldehyde
CID 159243971
4-methoxy-2-[(4-phenoxyphenyl)iminomethyl]phenol
CID 135681255
acetyl-[4-[(2-hydroxyphenyl)methylideneamino]phenoxy]mercury
CID 135436474
2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde?
The IUPAC name of 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde (CID 137256651) is 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde?
The canonical SMILES for 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde is O=Cc1cccc(/C=N/c2ccc(Oc3ccc(/N=C/c4cccc(C=O)c4O)cc3)cc2)c1O.
What is the InChIKey of 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde?
The InChIKey is KXBQWHUHXVLUKC-CMNXJCJSSA-N. The full InChI is InChI=1S/C28H20N2O5/c31-17-21-5-1-3-19(27(21)33)15-29-23-7-11-25(12-8-23)35-26-13-9-24(10-14-26)30-16-20-4-2-6-22(18-32)28(20)34/h1-18,33-34H/b29-15+,30-16+.
What are the key properties of 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde?
3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde has a molecular weight of 464.48 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(3-formyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 137256651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).