[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

C56H42Cl2N2O4 — CID 58520199

IUPAC[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c(Cl)c4)cc3Cl)cc2)cc1
InChIInChI=1S/C56H42Cl2N2O4/c1-5-55(61)63-49-29-15-41(16-30-49)39-11-25-47(26-12-39)60(48-27-13-40(14-28-48)42-17-31-50(32-18-42)64-56(62)6-2)54-34-20-44(36-52(54)58)43-19-33-53(51(57)35-43)59(45-21-7-37(3)8-22-45)46-23-9-38(4)10-24-46/h5-36H,1-2H2,3-4H3
InChIKeyGFABJSVXHUFXRF-UHFFFAOYSA-N
MW877.87 g/mol
LogP15.73
Rot. Bonds13

About [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 58520199) has the molecular formula C56H42Cl2N2O4 and a molecular weight of 877.87 g/mol. Its IUPAC name is [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
PubChem CID58520199
Molecular FormulaC56H42Cl2N2O4
Molecular Weight877.87 g/mol
Exact Mass876.25
IUPAC Name[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c(Cl)c4)cc3Cl)cc2)cc1
InChIInChI=1S/C56H42Cl2N2O4/c1-5-55(61)63-49-29-15-41(16-30-49)39-11-25-47(26-12-39)60(48-27-13-40(14-28-48)42-17-31-50(32-18-42)64-56(62)6-2)54-34-20-44(36-52(54)58)43-19-33-53(51(57)35-43)59(45-21-7-37(3)8-22-45)46-23-9-38(4)10-24-46/h5-36H,1-2H2,3-4H3
InChIKeyGFABJSVXHUFXRF-UHFFFAOYSA-N
XLogP15.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.87
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089804
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-(N-(4-chlorophenyl)-4-prop-2-enoyloxyanilino)phenyl] prop-2-enoate
CID 59832803
[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
[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
[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
CID 90291409
CID 90291409
[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 89212965

Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (CID 58520199) is [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)c(Cl)c4)cc3Cl)cc2)cc1.
What is the InChIKey of [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is GFABJSVXHUFXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42Cl2N2O4/c1-5-55(61)63-49-29-15-41(16-30-49)39-11-25-47(26-12-39)60(48-27-13-40(14-28-48)42-17-31-50(32-18-42)64-56(62)6-2)54-34-20-44(36-52(54)58)43-19-33-53(51(57)35-43)59(45-21-7-37(3)8-22-45)46-23-9-38(4)10-24-46/h5-36H,1-2H2,3-4H3.
What are the key properties of [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 877.87 g/mol, XLogP of 15.73, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58520199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).