[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate

C48H41NO6 — CID 148930782

IUPAC[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(OC(=O)C(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H41NO6/c1-31(2)46(50)53-43-25-13-37(14-26-43)34-7-19-40(20-8-34)49(41-21-9-35(10-22-41)38-15-27-44(28-16-38)54-47(51)32(3)4)42-23-11-36(12-24-42)39-17-29-45(30-18-39)55-48(52)33(5)6/h7-30,33H,1,3H2,2,4-6H3
InChIKeyPLXDFXUATIXXGS-UHFFFAOYSA-N
MW727.86 g/mol
LogP11.68
Rot. Bonds12

About [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate

[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate (PubChem CID 148930782) has the molecular formula C48H41NO6 and a molecular weight of 727.86 g/mol. Its IUPAC name is [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
PubChem CID148930782
Molecular FormulaC48H41NO6
Molecular Weight727.86 g/mol
Exact Mass727.29
IUPAC Name[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(OC(=O)C(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H41NO6/c1-31(2)46(50)53-43-25-13-37(14-26-43)34-7-19-40(20-8-34)49(41-21-9-35(10-22-41)38-15-27-44(28-16-38)54-47(51)32(3)4)42-23-11-36(12-24-42)39-17-29-45(30-18-39)55-48(52)33(5)6/h7-30,33H,1,3H2,2,4-6H3
InChIKeyPLXDFXUATIXXGS-UHFFFAOYSA-N
XLogP11.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 511.68
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-[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-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
[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
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
[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-(N-phenylanilino)phenoxy]phenyl] 2-methylprop-2-enoate
CID 58800606
[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
[4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate
CID 88990249
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
[4-butoxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 121336175

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate?
The IUPAC name of [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) is [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(OC(=O)C(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate?
The InChIKey is PLXDFXUATIXXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41NO6/c1-31(2)46(50)53-43-25-13-37(14-26-43)34-7-19-40(20-8-34)49(41-21-9-35(10-22-41)38-15-27-44(28-16-38)54-47(51)32(3)4)42-23-11-36(12-24-42)39-17-29-45(30-18-39)55-48(52)33(5)6/h7-30,33H,1,3H2,2,4-6H3.
What are the key properties of [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate?
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate has a molecular weight of 727.86 g/mol, XLogP of 11.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 148930782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).