(4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate

C66H64N2O4 — CID 89419347

IUPAC(4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate
SMILESC=Cc1ccc(COC(=O)CCc2ccc(N(c3ccc(CCc4ccc(N(c5ccc(CCC(=O)OCc6ccc(C=C)cc6)cc5)c5ccc(C)c(C)c5)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C66H64N2O4/c1-7-51-11-17-57(18-12-51)45-71-65(69)41-29-55-25-37-61(38-26-55)67(63-31-9-47(3)49(5)43-63)59-33-21-53(22-34-59)15-16-54-23-35-60(36-24-54)68(64-32-10-48(4)50(6)44-64)62-39-27-56(28-40-62)30-42-66(70)72-46-58-19-13-52(8-2)14-20-58/h7-14,17-28,31-40,43-44H,1-2,15-16,29-30,41-42,45-46H2,3-6H3
InChIKeyLOXUBIFBZCKFIL-UHFFFAOYSA-N
MW949.25 g/mol
LogP16.28
Rot. Bonds21

About (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate

(4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate (PubChem CID 89419347) has the molecular formula C66H64N2O4 and a molecular weight of 949.25 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate
PubChem CID89419347
Molecular FormulaC66H64N2O4
Molecular Weight949.25 g/mol
Exact Mass948.49
IUPAC Name(4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate
SMILESC=Cc1ccc(COC(=O)CCc2ccc(N(c3ccc(CCc4ccc(N(c5ccc(CCC(=O)OCc6ccc(C=C)cc6)cc5)c5ccc(C)c(C)c5)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C66H64N2O4/c1-7-51-11-17-57(18-12-51)45-71-65(69)41-29-55-25-37-61(38-26-55)67(63-31-9-47(3)49(5)43-63)59-33-21-53(22-34-59)15-16-54-23-35-60(36-24-54)68(64-32-10-48(4)50(6)44-64)62-39-27-56(28-40-62)30-42-66(70)72-46-58-19-13-52(8-2)14-20-58/h7-14,17-28,31-40,43-44H,1-2,15-16,29-30,41-42,45-46H2,3-6H3
InChIKeyLOXUBIFBZCKFIL-UHFFFAOYSA-N
XLogP16.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.25
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate?
The IUPAC name of (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate (CID 89419347) is (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate?
The canonical SMILES for (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate is C=Cc1ccc(COC(=O)CCc2ccc(N(c3ccc(CCc4ccc(N(c5ccc(CCC(=O)OCc6ccc(C=C)cc6)cc5)c5ccc(C)c(C)c5)cc4)cc3)c3ccc(C)c(C)c3)cc2)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate?
The InChIKey is LOXUBIFBZCKFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64N2O4/c1-7-51-11-17-57(18-12-51)45-71-65(69)41-29-55-25-37-61(38-26-55)67(63-31-9-47(3)49(5)43-63)59-33-21-53(22-34-59)15-16-54-23-35-60(36-24-54)68(64-32-10-48(4)50(6)44-64)62-39-27-56(28-40-62)30-42-66(70)72-46-58-19-13-52(8-2)14-20-58/h7-14,17-28,31-40,43-44H,1-2,15-16,29-30,41-42,45-46H2,3-6H3.
What are the key properties of (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate?
(4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate has a molecular weight of 949.25 g/mol, XLogP of 16.28, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 3-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-[N-(3,4-dimethylphenyl)-4-[3-[(4-ethenylphenyl)methoxy]-3-oxopropyl]anilino]phenyl]ethyl]anilino]phenyl]propanoate is sourced from PubChem (CID 89419347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).