[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate

C40H37NO4 — CID 59801352

IUPAC[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(N(c2ccc(C=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(COC(C)=O)cc2)cc1
InChIInChI=1S/C40H37NO4/c1-28-5-15-35(16-6-28)40(36-17-7-29(2)8-18-36)25-32-9-19-37(20-10-32)41(38-21-11-33(12-22-38)26-44-30(3)42)39-23-13-34(14-24-39)27-45-31(4)43/h5-25H,26-27H2,1-4H3
InChIKeyPKNJRBNXXLBMLF-UHFFFAOYSA-N
MW595.74 g/mol
LogP9.49
Rot. Bonds10

About [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate

[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate (PubChem CID 59801352) has the molecular formula C40H37NO4 and a molecular weight of 595.74 g/mol. Its IUPAC name is [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate
PubChem CID59801352
Molecular FormulaC40H37NO4
Molecular Weight595.74 g/mol
Exact Mass595.27
IUPAC Name[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(N(c2ccc(C=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(COC(C)=O)cc2)cc1
InChIInChI=1S/C40H37NO4/c1-28-5-15-35(16-6-28)40(36-17-7-29(2)8-18-36)25-32-9-19-37(20-10-32)41(38-21-11-33(12-22-38)26-44-30(3)42)39-23-13-34(14-24-39)27-45-31(4)43/h5-25H,26-27H2,1-4H3
InChIKeyPKNJRBNXXLBMLF-UHFFFAOYSA-N
XLogP9.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate?
The IUPAC name of [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate (CID 59801352) is [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate.
What is the SMILES notation for [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate?
The canonical SMILES for [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate is CC(=O)OCc1ccc(N(c2ccc(C=C(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(COC(C)=O)cc2)cc1.
What is the InChIKey of [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate?
The InChIKey is PKNJRBNXXLBMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO4/c1-28-5-15-35(16-6-28)40(36-17-7-29(2)8-18-36)25-32-9-19-37(20-10-32)41(38-21-11-33(12-22-38)26-44-30(3)42)39-23-13-34(14-24-39)27-45-31(4)43/h5-25H,26-27H2,1-4H3.
What are the key properties of [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate?
[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate has a molecular weight of 595.74 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate is sourced from PubChem (CID 59801352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).