[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate

C50H38N2O4 — CID 58520192

IUPAC[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2cc(N(c3ccc4cc(OC(=O)C=C)ccc4c3)c3ccc4cc(N(c5ccc(C)cc5)c5ccc(C)cc5)ccc4c3)ccc2c1
InChIInChI=1S/C50H38N2O4/c1-5-49(53)55-47-25-15-37-29-45(23-13-39(37)31-47)52(46-24-14-40-32-48(56-50(54)6-2)26-16-38(40)30-46)44-22-12-35-27-43(21-11-36(35)28-44)51(41-17-7-33(3)8-18-41)42-19-9-34(4)10-20-42/h5-32H,1-2H2,3-4H3
InChIKeyOXBOUJQDVPOUCB-UHFFFAOYSA-N
MW730.86 g/mol
LogP12.89
Rot. Bonds10

About [6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate

[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate (PubChem CID 58520192) has the molecular formula C50H38N2O4 and a molecular weight of 730.86 g/mol. Its IUPAC name is [6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
PubChem CID58520192
Molecular FormulaC50H38N2O4
Molecular Weight730.86 g/mol
Exact Mass730.28
IUPAC Name[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2cc(N(c3ccc4cc(OC(=O)C=C)ccc4c3)c3ccc4cc(N(c5ccc(C)cc5)c5ccc(C)cc5)ccc4c3)ccc2c1
InChIInChI=1S/C50H38N2O4/c1-5-49(53)55-47-25-15-37-29-45(23-13-39(37)31-47)52(46-24-14-40-32-48(56-50(54)6-2)26-16-38(40)30-46)44-22-12-35-27-43(21-11-36(35)28-44)51(41-17-7-33(3)8-18-41)42-19-9-34(4)10-20-42/h5-32H,1-2H2,3-4H3
InChIKeyOXBOUJQDVPOUCB-UHFFFAOYSA-N
XLogP12.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 512.89
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

[6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate
CID 58520027
[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-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[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
[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5-prop-2-enoyloxyphenyl] prop-2-enoate
CID 58876576
[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166
[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
CID 88981931
[4-[4-(1-hydroxy-2-oxobut-3-enyl)-N-[4-(N-[3-[4-(1-hydroxy-2-oxobut-3-enyl)-N-(4-prop-2-enoyloxyphenyl)anilino]phenyl]-4-methylanilino)phenyl]anilino]phenyl] prop-2-enoate
CID 89169451
[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
[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

Frequently Asked Questions

What is the IUPAC name of [6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate?
The IUPAC name of [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) is [6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate.
What is the SMILES notation for [6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate?
The canonical SMILES for [6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate is C=CC(=O)Oc1ccc2cc(N(c3ccc4cc(OC(=O)C=C)ccc4c3)c3ccc4cc(N(c5ccc(C)cc5)c5ccc(C)cc5)ccc4c3)ccc2c1.
What is the InChIKey of [6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate?
The InChIKey is OXBOUJQDVPOUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2O4/c1-5-49(53)55-47-25-15-37-29-45(23-13-39(37)31-47)52(46-24-14-40-32-48(56-50(54)6-2)26-16-38(40)30-46)44-22-12-35-27-43(21-11-36(35)28-44)51(41-17-7-33(3)8-18-41)42-19-9-34(4)10-20-42/h5-32H,1-2H2,3-4H3.
What are the key properties of [6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate?
[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate has a molecular weight of 730.86 g/mol, XLogP of 12.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate is sourced from PubChem (CID 58520192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).