[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate

C62H50N2O4S — CID 58520185

IUPAC[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(-c7ccc(OC(=O)C(=C)C)cc7)cc6)cc5)s4)cc3)cc2)cc1
InChIInChI=1S/C62H50N2O4S/c1-41(2)61(65)67-57-35-19-47(20-36-57)45-11-27-53(28-12-45)63(51-23-7-43(5)8-24-51)55-31-15-49(16-32-55)59-39-40-60(69-59)50-17-33-56(34-18-50)64(52-25-9-44(6)10-26-52)54-29-13-46(14-30-54)48-21-37-58(38-22-48)68-62(66)42(3)4/h7-40H,1,3H2,2,4-6H3
InChIKeyMQDNRHBNWVNZSA-UHFFFAOYSA-N
MW919.16 g/mol
LogP16.94
Rot. Bonds14

About [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 58520185) has the molecular formula C62H50N2O4S and a molecular weight of 919.16 g/mol. Its IUPAC name is [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID58520185
Molecular FormulaC62H50N2O4S
Molecular Weight919.16 g/mol
Exact Mass918.35
IUPAC Name[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(-c7ccc(OC(=O)C(=C)C)cc7)cc6)cc5)s4)cc3)cc2)cc1
InChIInChI=1S/C62H50N2O4S/c1-41(2)61(65)67-57-35-19-47(20-36-57)45-11-27-53(28-12-45)63(51-23-7-43(5)8-24-51)55-31-15-49(16-32-55)59-39-40-60(69-59)50-17-33-56(34-18-50)64(52-25-9-44(6)10-26-52)54-29-13-46(14-30-54)48-21-37-58(38-22-48)68-62(66)42(3)4/h7-40H,1,3H2,2,4-6H3
InChIKeyMQDNRHBNWVNZSA-UHFFFAOYSA-N
XLogP16.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.16
LogP ≤ 516.94
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-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58701296
[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate
CID 58800614
[4-[4-[N-[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate
CID 58520075
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
CID 148930782
[3-[4-(N-(4-chlorophenyl)-4-methylanilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 59366095
[4-[N-[4-[4-methyl-2-[4-[4-(4-methylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]pentan-2-yl]phenyl]-4-(4-methylphenyl)anilino]phenyl] 2-methylprop-2-enoate
CID 58205425
[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] prop-2-enoate;[3-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 157164623
4-methyl-N-[4-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513254
[4-[4-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate
CID 58800606
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
[4-[4-(2,4-dimethylphenyl)-N-[4-[2-[4-[4-(2,4-dimethylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]propan-2-yl]phenyl]anilino]phenyl] 2-methylprop-2-enoate
CID 58205422
[6-[N-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58520173

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate (CID 58520185) is [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(-c7ccc(OC(=O)C(=C)C)cc7)cc6)cc5)s4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is MQDNRHBNWVNZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50N2O4S/c1-41(2)61(65)67-57-35-19-47(20-36-57)45-11-27-53(28-12-45)63(51-23-7-43(5)8-24-51)55-31-15-49(16-32-55)59-39-40-60(69-59)50-17-33-56(34-18-50)64(52-25-9-44(6)10-26-52)54-29-13-46(14-30-54)48-21-37-58(38-22-48)68-62(66)42(3)4/h7-40H,1,3H2,2,4-6H3.
What are the key properties of [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 919.16 g/mol, XLogP of 16.94, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58520185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).