[4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate

C23H20BrNO3 — CID 101016329

IUPAC[4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3Br)cc2)cc1
InChIInChI=1S/C23H20BrNO3/c1-2-15-27-19-13-9-18(10-14-19)23(26)28-20-11-7-17(8-12-20)16-25-22-6-4-3-5-21(22)24/h3-14,16H,2,15H2,1H3/b25-16+
InChIKeyLLENYAXYQNYZSY-PCLIKHOPSA-N
MW438.32 g/mol
LogP6.21
Rot. Bonds7

About [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate

[4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate (PubChem CID 101016329) has the molecular formula C23H20BrNO3 and a molecular weight of 438.32 g/mol. Its IUPAC name is [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate
PubChem CID101016329
Molecular FormulaC23H20BrNO3
Molecular Weight438.32 g/mol
Exact Mass437.06
IUPAC Name[4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3Br)cc2)cc1
InChIInChI=1S/C23H20BrNO3/c1-2-15-27-19-13-9-18(10-14-19)23(26)28-20-11-7-17(8-12-20)16-25-22-6-4-3-5-21(22)24/h3-14,16H,2,15H2,1H3/b25-16+
InChIKeyLLENYAXYQNYZSY-PCLIKHOPSA-N
XLogP6.21
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.32
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(phenyliminomethyl)phenyl] 4-propoxybenzoate
CID 86006119
[4-[5-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]pentyliminomethyl]phenyl] 4-propoxybenzoate
CID 101016578
[4-[8-[[4-(4-propoxybenzoyl)oxyphenyl]methylideneamino]octyliminomethyl]phenyl] 4-propoxybenzoate
CID 101016601
[4-[(Z)-(acetylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 6382908
[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
[4-[(1-sulfanylnaphthalen-2-yl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 100955621
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[4-[[3-[[4-(4-decoxybenzoyl)oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] 4-decoxybenzoate
CID 101148419
[4-(naphthalen-2-yliminomethyl)phenyl] 4-tetradecoxybenzoate
CID 100955615
[4-[(4-butoxyphenyl)methylideneamino]phenyl] 4-tert-butylbenzoate
CID 101016507
[4-(pyridin-3-yliminomethyl)phenyl] 4-butoxybenzoate
CID 101101767

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate?
The IUPAC name of [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate (CID 101016329) is [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate.
What is the SMILES notation for [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate?
The canonical SMILES for [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccccc3Br)cc2)cc1.
What is the InChIKey of [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate?
The InChIKey is LLENYAXYQNYZSY-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H20BrNO3/c1-2-15-27-19-13-9-18(10-14-19)23(26)28-20-11-7-17(8-12-20)16-25-22-6-4-3-5-21(22)24/h3-14,16H,2,15H2,1H3/b25-16+.
What are the key properties of [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate?
[4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate has a molecular weight of 438.32 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)iminomethyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 101016329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).