[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate

C46H40N2O5 — CID 22089867

IUPAC[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(COCc3ccc(N(c4ccc(C)cc4)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H40N2O5/c1-5-45(49)52-43-27-23-41(24-28-43)47(37-15-7-33(3)8-16-37)39-19-11-35(12-20-39)31-51-32-36-13-21-40(22-14-36)48(38-17-9-34(4)10-18-38)42-25-29-44(30-26-42)53-46(50)6-2/h5-30H,1-2,31-32H2,3-4H3
InChIKeyKPCLLNPHUDJSFK-UHFFFAOYSA-N
MW700.83 g/mol
LogP11.14
Rot. Bonds14

About [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate

[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate (PubChem CID 22089867) has the molecular formula C46H40N2O5 and a molecular weight of 700.83 g/mol. Its IUPAC name is [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
PubChem CID22089867
Molecular FormulaC46H40N2O5
Molecular Weight700.83 g/mol
Exact Mass700.29
IUPAC Name[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(COCc3ccc(N(c4ccc(C)cc4)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H40N2O5/c1-5-45(49)52-43-27-23-41(24-28-43)47(37-15-7-33(3)8-16-37)39-19-11-35(12-20-39)31-51-32-36-13-21-40(22-14-36)48(38-17-9-34(4)10-18-38)42-25-29-44(30-26-42)53-46(50)6-2/h5-30H,1-2,31-32H2,3-4H3
InChIKeyKPCLLNPHUDJSFK-UHFFFAOYSA-N
XLogP11.14
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
CID 58520192
CID 90291409
CID 90291409
[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
CID 88981931
[4-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520157
[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166
[4-(N-(4-chlorophenyl)-4-prop-2-enoyloxyanilino)phenyl] prop-2-enoate
CID 59832803

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate?
The IUPAC name of [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate (CID 22089867) is [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate?
The canonical SMILES for [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(COCc3ccc(N(c4ccc(C)cc4)c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate?
The InChIKey is KPCLLNPHUDJSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N2O5/c1-5-45(49)52-43-27-23-41(24-28-43)47(37-15-7-33(3)8-16-37)39-19-11-35(12-20-39)31-51-32-36-13-21-40(22-14-36)48(38-17-9-34(4)10-18-38)42-25-29-44(30-26-42)53-46(50)6-2/h5-30H,1-2,31-32H2,3-4H3.
What are the key properties of [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate?
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate has a molecular weight of 700.83 g/mol, XLogP of 11.14, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate is sourced from PubChem (CID 22089867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).