[4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate

C64H58N2O4 — CID 58205408

IUPAC[4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(-c3cccc(C)c3C)cc2)c2ccc(C3(c4ccc(N(c5ccc(OC(=O)C=C)cc5)c5ccc(-c6cccc(C)c6C)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C64H58N2O4/c1-7-62(67)69-58-38-34-56(35-39-58)65(52-26-18-48(19-27-52)60-16-12-14-44(3)46(60)5)54-30-22-50(23-31-54)64(42-10-9-11-43-64)51-24-32-55(33-25-51)66(57-36-40-59(41-37-57)70-63(68)8-2)53-28-20-49(21-29-53)61-17-13-15-45(4)47(61)6/h7-8,12-41H,1-2,9-11,42-43H2,3-6H3
InChIKeyJWHCAHPIGHMMLQ-UHFFFAOYSA-N
MW919.18 g/mol
LogP16.63
Rot. Bonds14

About [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate

[4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate (PubChem CID 58205408) has the molecular formula C64H58N2O4 and a molecular weight of 919.18 g/mol. Its IUPAC name is [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate
PubChem CID58205408
Molecular FormulaC64H58N2O4
Molecular Weight919.18 g/mol
Exact Mass918.44
IUPAC Name[4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(-c3cccc(C)c3C)cc2)c2ccc(C3(c4ccc(N(c5ccc(OC(=O)C=C)cc5)c5ccc(-c6cccc(C)c6C)cc5)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C64H58N2O4/c1-7-62(67)69-58-38-34-56(35-39-58)65(52-26-18-48(19-27-52)60-16-12-14-44(3)46(60)5)54-30-22-50(23-31-54)64(42-10-9-11-43-64)51-24-32-55(33-25-51)66(57-36-40-59(41-37-57)70-63(68)8-2)53-28-20-49(21-29-53)61-17-13-15-45(4)47(61)6/h7-8,12-41H,1-2,9-11,42-43H2,3-6H3
InChIKeyJWHCAHPIGHMMLQ-UHFFFAOYSA-N
XLogP16.63
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.18
LogP ≤ 516.63
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate (CID 58205408) is [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccc(-c3cccc(C)c3C)cc2)c2ccc(C3(c4ccc(N(c5ccc(OC(=O)C=C)cc5)c5ccc(-c6cccc(C)c6C)cc5)cc4)CCCCC3)cc2)cc1.
What is the InChIKey of [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate?
The InChIKey is JWHCAHPIGHMMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N2O4/c1-7-62(67)69-58-38-34-56(35-39-58)65(52-26-18-48(19-27-52)60-16-12-14-44(3)46(60)5)54-30-22-50(23-31-54)64(42-10-9-11-43-64)51-24-32-55(33-25-51)66(57-36-40-59(41-37-57)70-63(68)8-2)53-28-20-49(21-29-53)61-17-13-15-45(4)47(61)6/h7-8,12-41H,1-2,9-11,42-43H2,3-6H3.
What are the key properties of [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate?
[4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate has a molecular weight of 919.18 g/mol, XLogP of 16.63, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,3-dimethylphenyl)-N-[4-[1-[4-[4-(2,3-dimethylphenyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]cyclohexyl]phenyl]anilino]phenyl] prop-2-enoate is sourced from PubChem (CID 58205408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).