4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide

C28H31BrN2O4 — CID 19208237

IUPAC4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)c(Br)c1
InChIInChI=1S/C28H31BrN2O4/c1-4-21-11-13-25(24(29)16-21)34-15-5-6-28(32)31-30-18-23-12-14-26(27(17-23)33-3)35-19-22-9-7-20(2)8-10-22/h7-14,16-18H,4-6,15,19H2,1-3H3,(H,31,32)/b30-18+
InChIKeyOQIPLNGHOYFJRU-UXHLAJHPSA-N
MW539.47 g/mol
LogP6.22
Rot. Bonds12

About 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide

4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide (PubChem CID 19208237) has the molecular formula C28H31BrN2O4 and a molecular weight of 539.47 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide
PubChem CID19208237
Molecular FormulaC28H31BrN2O4
Molecular Weight539.47 g/mol
Exact Mass538.15
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)c(Br)c1
InChIInChI=1S/C28H31BrN2O4/c1-4-21-11-13-25(24(29)16-21)34-15-5-6-28(32)31-30-18-23-12-14-26(27(17-23)33-3)35-19-22-9-7-20(2)8-10-22/h7-14,16-18H,4-6,15,19H2,1-3H3,(H,31,32)/b30-18+
InChIKeyOQIPLNGHOYFJRU-UXHLAJHPSA-N
XLogP6.22
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208236
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208235
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-bromophenyl)methylideneamino]butanamide
CID 19208191
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]butanamide
CID 19208201
2-(4-bromo-2-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19208369
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-ethoxyphenyl)methylideneamino]butanamide
CID 19208210
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide
CID 19208220
[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126229463
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]butanamide
CID 19208259
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133145339

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide (CID 19208237) is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide is CCc1ccc(OCCCC(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide?
The InChIKey is OQIPLNGHOYFJRU-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H31BrN2O4/c1-4-21-11-13-25(24(29)16-21)34-15-5-6-28(32)31-30-18-23-12-14-26(27(17-23)33-3)35-19-22-9-7-20(2)8-10-22/h7-14,16-18H,4-6,15,19H2,1-3H3,(H,31,32)/b30-18+.
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide?
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide has a molecular weight of 539.47 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide is sourced from PubChem (CID 19208237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).