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

C27H28BrClN2O4 — CID 19208235

IUPAC4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)c(Br)c1
InChIInChI=1S/C27H28BrClN2O4/c1-3-19-10-12-24(22(28)15-19)34-14-6-9-27(32)31-30-17-20-11-13-25(26(16-20)33-2)35-18-21-7-4-5-8-23(21)29/h4-5,7-8,10-13,15-17H,3,6,9,14,18H2,1-2H3,(H,31,32)/b30-17+
InChIKeyKALQPNOASPIVES-OCSSWDANSA-N
MW559.89 g/mol
LogP6.56
Rot. Bonds12

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

4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide (PubChem CID 19208235) 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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
PubChem CID19208235
Molecular FormulaC27H28BrClN2O4
Molecular Weight559.89 g/mol
Exact Mass558.09
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
SMILESCCc1ccc(OCCCC(=O)N/N=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)c(Br)c1
InChIInChI=1S/C27H28BrClN2O4/c1-3-19-10-12-24(22(28)15-19)34-14-6-9-27(32)31-30-17-20-11-13-25(26(16-20)33-2)35-18-21-7-4-5-8-23(21)29/h4-5,7-8,10-13,15-17H,3,6,9,14,18H2,1-2H3,(H,31,32)/b30-17+
InChIKeyKALQPNOASPIVES-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)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208236
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126370963
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)-(3,4-dichlorophenyl)methylideneamino]butanamide
CID 19208201
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-bromophenyl)methylideneamino]butanamide
CID 19208191
2-(4-bromophenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19169684
2-(4-bromoanilino)-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126358471
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyanoacetamide
CID 5350121
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]butanamide
CID 19208220
2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110340971
2-(2-bromo-4-propylphenoxy)-N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19208463
4-(2-bromo-4-ethylphenoxy)-N-[(E)-(4-ethoxyphenyl)methylideneamino]butanamide
CID 19208210

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide (CID 19208235) is 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide is CCc1ccc(OCCCC(=O)N/N=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide?
The InChIKey is KALQPNOASPIVES-OCSSWDANSA-N. The full InChI is InChI=1S/C27H28BrClN2O4/c1-3-19-10-12-24(22(28)15-19)34-14-6-9-27(32)31-30-17-20-11-13-25(26(16-20)33-2)35-18-21-7-4-5-8-23(21)29/h4-5,7-8,10-13,15-17H,3,6,9,14,18H2,1-2H3,(H,31,32)/b30-17+.
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide?
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(2-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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide is sourced from PubChem (CID 19208235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).