[2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate

C47H46N2O2 — CID 58205411

IUPAC[2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(N(c2ccc(C)cc2)c2ccc(C(C)(C)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)ccc1C
InChIInChI=1S/C47H46N2O2/c1-32(2)46(50)51-45-31-44(26-15-36(45)6)49(41-24-13-35(5)14-25-41)43-29-18-38(19-30-43)47(7,8)37-16-27-42(28-17-37)48(39-20-9-33(3)10-21-39)40-22-11-34(4)12-23-40/h9-31H,1H2,2-8H3
InChIKeyQKMUJZBSTDYSTC-UHFFFAOYSA-N
MW670.90 g/mol
LogP12.67
Rot. Bonds10

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

[2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate (PubChem CID 58205411) has the molecular formula C47H46N2O2 and a molecular weight of 670.90 g/mol. Its IUPAC name is [2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate
PubChem CID58205411
Molecular FormulaC47H46N2O2
Molecular Weight670.90 g/mol
Exact Mass670.36
IUPAC Name[2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(N(c2ccc(C)cc2)c2ccc(C(C)(C)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)ccc1C
InChIInChI=1S/C47H46N2O2/c1-32(2)46(50)51-45-31-44(26-15-36(45)6)49(41-24-13-35(5)14-25-41)43-29-18-38(19-30-43)47(7,8)37-16-27-42(28-17-37)48(39-20-9-33(3)10-21-39)40-22-11-34(4)12-23-40/h9-31H,1H2,2-8H3
InChIKeyQKMUJZBSTDYSTC-UHFFFAOYSA-N
XLogP12.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate (CID 58205411) is [2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(N(c2ccc(C)cc2)c2ccc(C(C)(C)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)ccc1C.
What is the InChIKey of [2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate?
The InChIKey is QKMUJZBSTDYSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2O2/c1-32(2)46(50)51-45-31-44(26-15-36(45)6)49(41-24-13-35(5)14-25-41)43-29-18-38(19-30-43)47(7,8)37-16-27-42(28-17-37)48(39-20-9-33(3)10-21-39)40-22-11-34(4)12-23-40/h9-31H,1H2,2-8H3.
What are the key properties of [2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate?
[2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate has a molecular weight of 670.90 g/mol, XLogP of 12.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-methyl-N-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenyl]anilino)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58205411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).