4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide

C27H28BrClN2O4 — CID 19208236

IUPAC4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(Br)c1
InChIInChI=1S/C27H28BrClN2O4/c1-3-19-8-12-24(23(28)15-19)34-14-4-5-27(32)31-30-17-21-9-13-25(26(16-21)33-2)35-18-20-6-10-22(29)11-7-20/h6-13,15-17H,3-5,14,18H2,1-2H3,(H,31,32)/b30-17+
InChIKeyDQKZPSXEGFCXFQ-OCSSWDANSA-N
MW559.89 g/mol
LogP6.56
Rot. Bonds12

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

4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide (PubChem CID 19208236) has the molecular formula C27H28BrClN2O4 and a molecular weight of 559.89 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
PubChem CID19208236
Molecular FormulaC27H28BrClN2O4
Molecular Weight559.89 g/mol
Exact Mass558.09
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(Br)c1
InChIInChI=1S/C27H28BrClN2O4/c1-3-19-8-12-24(23(28)15-19)34-14-4-5-27(32)31-30-17-21-9-13-25(26(16-21)33-2)35-18-20-6-10-22(29)11-7-20/h6-13,15-17H,3-5,14,18H2,1-2H3,(H,31,32)/b30-17+
InChIKeyDQKZPSXEGFCXFQ-OCSSWDANSA-N
XLogP6.56
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.89
LogP ≤ 56.56
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)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanamide
CID 19208237
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208235
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]butanamide
CID 19208201
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-bromophenyl)methylideneamino]butanamide
CID 19208191
4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide
CID 4176982
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide
CID 19208220
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 5225840
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-ethoxyphenyl)methylideneamino]butanamide
CID 19208210
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 4636101
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6034793

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide (CID 19208236) is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide is CCc1ccc(OCCCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide?
The InChIKey is DQKZPSXEGFCXFQ-OCSSWDANSA-N. The full InChI is InChI=1S/C27H28BrClN2O4/c1-3-19-8-12-24(23(28)15-19)34-14-4-5-27(32)31-30-17-21-9-13-25(26(16-21)33-2)35-18-20-6-10-22(29)11-7-20/h6-13,15-17H,3-5,14,18H2,1-2H3,(H,31,32)/b30-17+.
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide?
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide has a molecular weight of 559.89 g/mol, XLogP of 6.56, 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)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide is sourced from PubChem (CID 19208236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).