1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine

C24H20BrNO3 — CID 126214053

IUPAC1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
SMILESC#CCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OCC
InChIInChI=1S/C24H20BrNO3/c1-3-14-28-24-22(25)15-18(16-23(24)27-4-2)17-26-19-10-12-21(13-11-19)29-20-8-6-5-7-9-20/h1,5-13,15-17H,4,14H2,2H3/b26-17+
InChIKeyBCQCCWFZPYXDMR-YZSQISJMSA-N
MW450.33 g/mol
LogP6.40
Rot. Bonds8

About 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine

1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine (PubChem CID 126214053) has the molecular formula C24H20BrNO3 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine.

Molecular Properties

Compound Name1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
PubChem CID126214053
Molecular FormulaC24H20BrNO3
Molecular Weight450.33 g/mol
Exact Mass449.06
IUPAC Name1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
SMILESC#CCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OCC
InChIInChI=1S/C24H20BrNO3/c1-3-14-28-24-22(25)15-18(16-23(24)27-4-2)17-26-19-10-12-21(13-11-19)29-20-8-6-5-7-9-20/h1,5-13,15-17H,4,14H2,2H3/b26-17+
InChIKeyBCQCCWFZPYXDMR-YZSQISJMSA-N
XLogP6.40
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126208248
1-(3,5-dibromo-4-ethoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126219590
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
CID 126205504
1-(3-bromo-4,5-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 50884560
[2-bromo-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126217420
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 23861029
(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6898142
1-(3-ethoxy-5-iodo-4-propoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126223775
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-phenylmethanimine
CID 50885405
1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126221350
1-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 126222022
1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126214929

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine?
The IUPAC name of 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine (CID 126214053) is 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine.
What is the SMILES notation for 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine?
The canonical SMILES for 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine is C#CCOc1c(Br)cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc1OCC.
What is the InChIKey of 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine?
The InChIKey is BCQCCWFZPYXDMR-YZSQISJMSA-N. The full InChI is InChI=1S/C24H20BrNO3/c1-3-14-28-24-22(25)15-18(16-23(24)27-4-2)17-26-19-10-12-21(13-11-19)29-20-8-6-5-7-9-20/h1,5-13,15-17H,4,14H2,2H3/b26-17+.
What are the key properties of 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine?
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine has a molecular weight of 450.33 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine is sourced from PubChem (CID 126214053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).