methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate

C58H52N2O4 — CID 71277319

IUPACmethyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(CCc3ccc(N(c4ccc(CCC(=O)CO)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C58H52N2O4/c1-64-58(63)41-23-46-20-34-54(35-21-46)60(56-38-26-50(27-39-56)48-10-6-3-7-11-48)52-30-16-44(17-31-52)13-12-43-14-28-51(29-15-43)59(53-32-18-45(19-33-53)22-40-57(62)42-61)55-36-24-49(25-37-55)47-8-4-2-5-9-47/h2-11,14-21,24-39,61H,12-13,22-23,40-42H2,1H3
InChIKeyNXFVWTIRINJGRF-UHFFFAOYSA-N
MW841.06 g/mol
LogP13.35
Rot. Bonds18

About methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate

methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate (PubChem CID 71277319) has the molecular formula C58H52N2O4 and a molecular weight of 841.06 g/mol. Its IUPAC name is methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate
PubChem CID71277319
Molecular FormulaC58H52N2O4
Molecular Weight841.06 g/mol
Exact Mass840.39
IUPAC Namemethyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(c2ccc(CCc3ccc(N(c4ccc(CCC(=O)CO)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C58H52N2O4/c1-64-58(63)41-23-46-20-34-54(35-21-46)60(56-38-26-50(27-39-56)48-10-6-3-7-11-48)52-30-16-44(17-31-52)13-12-43-14-28-51(29-15-43)59(53-32-18-45(19-33-53)22-40-57(62)42-61)55-36-24-49(25-37-55)47-8-4-2-5-9-47/h2-11,14-21,24-39,61H,12-13,22-23,40-42H2,1H3
InChIKeyNXFVWTIRINJGRF-UHFFFAOYSA-N
XLogP13.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.06
LogP ≤ 513.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
propan-2-yl 3-[4-[4-(3-oxo-3-propan-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propanoate
CID 71002358
methyl 3-[4-[4-[6-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]-2-pyridinyl]-3-pyridinyl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 89404770
methyl 3-[4-(4-phenyl-N-[4-[6-[4-(N-(4-phenylphenyl)-4-propylanilino)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]phenyl]anilino)phenyl]propanoate
CID 88848855
2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
CID 59982740
1-(4-phenylphenyl)pentan-3-one
CID 58444061
methyl 3-[4-[4-[5-[4-[5-[4-[4-(3-methoxy-3-oxopropyl)-N-(3-phenylphenyl)anilino]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-(3-phenylphenyl)anilino]phenyl]propanoate
CID 88849099
methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate
CID 59167112
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate?
The IUPAC name of 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) is methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate is COC(=O)CCc1ccc(N(c2ccc(CCc3ccc(N(c4ccc(CCC(=O)CO)cc4)c4ccc(-c5ccccc5)cc4)cc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate?
The InChIKey is NXFVWTIRINJGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52N2O4/c1-64-58(63)41-23-46-20-34-54(35-21-46)60(56-38-26-50(27-39-56)48-10-6-3-7-11-48)52-30-16-44(17-31-52)13-12-43-14-28-51(29-15-43)59(53-32-18-45(19-33-53)22-40-57(62)42-61)55-36-24-49(25-37-55)47-8-4-2-5-9-47/h2-11,14-21,24-39,61H,12-13,22-23,40-42H2,1H3.
What are the key properties of methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate?
methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate has a molecular weight of 841.06 g/mol, XLogP of 13.35, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[2-[4-[4-(4-hydroxy-3-oxobutyl)-N-(4-phenylphenyl)anilino]phenyl]ethyl]-N-(4-phenylphenyl)anilino]phenyl]propanoate is sourced from PubChem (CID 71277319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).