1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine

C28H23BrClNO3 — CID 126221350

IUPAC1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine
SMILESCCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H23BrClNO3/c1-2-32-27-17-21(16-26(30)28(27)33-19-20-8-10-22(29)11-9-20)18-31-23-12-14-25(15-13-23)34-24-6-4-3-5-7-24/h3-18H,2,19H2,1H3/b31-18+
InChIKeyXLXJQZHIIOSNMG-FDAWAROLSA-N
MW536.85 g/mol
LogP8.62
Rot. Bonds9

About 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine

1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine (PubChem CID 126221350) has the molecular formula C28H23BrClNO3 and a molecular weight of 536.85 g/mol. Its IUPAC name is 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine.

Molecular Properties

Compound Name1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine
PubChem CID126221350
Molecular FormulaC28H23BrClNO3
Molecular Weight536.85 g/mol
Exact Mass535.05
IUPAC Name1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine
SMILESCCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C28H23BrClNO3/c1-2-32-27-17-21(16-26(30)28(27)33-19-20-8-10-22(29)11-9-20)18-31-23-12-14-25(15-13-23)34-24-6-4-3-5-7-24/h3-18H,2,19H2,1H3/b31-18+
InChIKeyXLXJQZHIIOSNMG-FDAWAROLSA-N
XLogP8.62
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126223016
1-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-phenylmethanimine
CID 126219541
1-(3,5-dibromo-4-ethoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126219590
1-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223204
[2-chloro-6-ethoxy-4-[(4-phenoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126214351
1-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126224806
(NZ)-N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 5408706
1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126214929
1-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-N-(4-phenoxyphenyl)methanimine
CID 126216496
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126214053
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 17246436
1-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 126222022

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
The IUPAC name of 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine (CID 126221350) is 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine.
What is the SMILES notation for 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
The canonical SMILES for 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine is CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
The InChIKey is XLXJQZHIIOSNMG-FDAWAROLSA-N. The full InChI is InChI=1S/C28H23BrClNO3/c1-2-32-27-17-21(16-26(30)28(27)33-19-20-8-10-22(29)11-9-20)18-31-23-12-14-25(15-13-23)34-24-6-4-3-5-7-24/h3-18H,2,19H2,1H3/b31-18+.
What are the key properties of 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine?
1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine has a molecular weight of 536.85 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine is sourced from PubChem (CID 126221350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).