2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate

C46H44N2O4 — CID 59982740

IUPAC2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
SMILESCOCCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(CCC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H44N2O4/c1-35(49)13-14-36-15-24-42(25-16-36)47(40-9-5-3-6-10-40)44-28-20-38(21-29-44)39-22-30-45(31-23-39)48(41-11-7-4-8-12-41)43-26-17-37(18-27-43)19-32-46(50)52-34-33-51-2/h3-12,15-18,20-31H,13-14,19,32-34H2,1-2H3
InChIKeyKXCHZDYUHWPBCP-UHFFFAOYSA-N
MW688.87 g/mol
LogP10.94
Rot. Bonds16

About 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate

2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate (PubChem CID 59982740) has the molecular formula C46H44N2O4 and a molecular weight of 688.87 g/mol. Its IUPAC name is 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
PubChem CID59982740
Molecular FormulaC46H44N2O4
Molecular Weight688.87 g/mol
Exact Mass688.33
IUPAC Name2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
SMILESCOCCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(CCC(C)=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H44N2O4/c1-35(49)13-14-36-15-24-42(25-16-36)47(40-9-5-3-6-10-40)44-28-20-38(21-29-44)39-22-30-45(31-23-39)48(41-11-7-4-8-12-41)43-26-17-37(18-27-43)19-32-46(50)52-34-33-51-2/h3-12,15-18,20-31H,13-14,19,32-34H2,1-2H3
InChIKeyKXCHZDYUHWPBCP-UHFFFAOYSA-N
XLogP10.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(N-[4-[4-[4-(3-methoxy-3-oxopropyl)-N-(4-phenylphenyl)anilino]phenyl]phenyl]-4-phenylanilino)phenyl]propanoate
CID 22335995
2-methoxyethyl 3-[4-[2-[4-[4-[2-[4-(3-oxobutyl)phenyl]-2-phenylethenyl]phenyl]phenyl]-1-phenylethenyl]phenyl]propanoate
CID 59809384
2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate
CID 89402883
propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71002358
2-(2-methoxyethoxy)ethyl 3-phenylpropanoate
CID 70881793
3-[dimethyl-[4-[4-[3-oxo-3-(3-trimethylsilylpropoxy)propyl]-N-(4-phenylphenyl)anilino]phenyl]silyl]propyl butanoate
CID 58599069
ethyl 3-[4-(N-(4-formylphenyl)anilino)phenyl]propanoate
CID 91744199
methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71277319
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
2-(2-methylbutan-2-yloxy)ethyl 3-[4-(N-[4-[5-[5-[4-(N-[4-[3-(2-methylbutan-2-yloxy)-3-oxopropyl]phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]anilino)phenyl]propanoate
CID 88849107
methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate?
The IUPAC name of 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate (CID 59982740) is 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate.
What is the SMILES notation for 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate?
The canonical SMILES for 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate is COCCOC(=O)CCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(CCC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate?
The InChIKey is KXCHZDYUHWPBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O4/c1-35(49)13-14-36-15-24-42(25-16-36)47(40-9-5-3-6-10-40)44-28-20-38(21-29-44)39-22-30-45(31-23-39)48(41-11-7-4-8-12-41)43-26-17-37(18-27-43)19-32-46(50)52-34-33-51-2/h3-12,15-18,20-31H,13-14,19,32-34H2,1-2H3.
What are the key properties of 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate?
2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate has a molecular weight of 688.87 g/mol, XLogP of 10.94, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate is sourced from PubChem (CID 59982740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).