[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate

C24H22INO3 — CID 101016344

IUPAC[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(I)c3)cc2)cc1
InChIInChI=1S/C24H22INO3/c1-2-3-15-28-22-13-9-19(10-14-22)24(27)29-23-11-7-18(8-12-23)17-26-21-6-4-5-20(25)16-21/h4-14,16-17H,2-3,15H2,1H3/b26-17+
InChIKeyNGBGVAQGRBPUJZ-YZSQISJMSA-N
MW499.35 g/mol
LogP6.44
Rot. Bonds8

About [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate

[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate (PubChem CID 101016344) has the molecular formula C24H22INO3 and a molecular weight of 499.35 g/mol. Its IUPAC name is [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate.

Molecular Properties

Compound Name[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate
PubChem CID101016344
Molecular FormulaC24H22INO3
Molecular Weight499.35 g/mol
Exact Mass499.06
IUPAC Name[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(I)c3)cc2)cc1
InChIInChI=1S/C24H22INO3/c1-2-3-15-28-22-13-9-19(10-14-22)24(27)29-23-11-7-18(8-12-23)17-26-21-6-4-5-20(25)16-21/h4-14,16-17H,2-3,15H2,1H3/b26-17+
InChIKeyNGBGVAQGRBPUJZ-YZSQISJMSA-N
XLogP6.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.35
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-[(4-decoxyphenyl)diazenyl]phenyl] 4-[[3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]phenyl]iminomethyl]benzoate
CID 102302528
[4-[(4-decoxyphenyl)diazenyl]phenyl] 3-[[4-[4-[(4-decoxyphenyl)diazenyl]phenoxy]carbonylphenyl]methylideneamino]benzoate
CID 102302521
[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate
CID 101101767
(3-chlorophenyl) 4-[(4-butoxyphenyl)methylideneamino]benzoate
CID 101042832
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507

Frequently Asked Questions

What is the IUPAC name of [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate?
The IUPAC name of [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate (CID 101016344) is [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate.
What is the SMILES notation for [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate?
The canonical SMILES for [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cccc(I)c3)cc2)cc1.
What is the InChIKey of [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate?
The InChIKey is NGBGVAQGRBPUJZ-YZSQISJMSA-N. The full InChI is InChI=1S/C24H22INO3/c1-2-3-15-28-22-13-9-19(10-14-22)24(27)29-23-11-7-18(8-12-23)17-26-21-6-4-5-20(25)16-21/h4-14,16-17H,2-3,15H2,1H3/b26-17+.
What are the key properties of [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate?
[4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate has a molecular weight of 499.35 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-iodophenyl)iminomethyl]phenyl] 4-butoxybenzoate is sourced from PubChem (CID 101016344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).