[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate

C47H42N2O4 — CID 22089804

IUPAC[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4cc(C)cc(OC(=O)C=C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C47H42N2O4/c1-8-46(50)52-42-22-20-40(21-23-42)48(38-16-10-31(3)11-17-38)44-24-14-36(28-34(44)6)37-15-25-45(35(7)29-37)49(39-18-12-32(4)13-19-39)41-26-33(5)27-43(30-41)53-47(51)9-2/h8-30H,1-2H2,3-7H3
InChIKeyBBJYUTCWEPDGQS-UHFFFAOYSA-N
MW698.86 g/mol
LogP12.02
Rot. Bonds11

About [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate

[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate (PubChem CID 22089804) has the molecular formula C47H42N2O4 and a molecular weight of 698.86 g/mol. Its IUPAC name is [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
PubChem CID22089804
Molecular FormulaC47H42N2O4
Molecular Weight698.86 g/mol
Exact Mass698.31
IUPAC Name[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4cc(C)cc(OC(=O)C=C)c4)c(C)c3)cc2C)cc1
InChIInChI=1S/C47H42N2O4/c1-8-46(50)52-42-22-20-40(21-23-42)48(38-16-10-31(3)11-17-38)44-24-14-36(28-34(44)6)37-15-25-45(35(7)29-37)49(39-18-12-32(4)13-19-39)41-26-33(5)27-43(30-41)53-47(51)9-2/h8-30H,1-2H2,3-7H3
InChIKeyBBJYUTCWEPDGQS-UHFFFAOYSA-N
XLogP12.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 512.02
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

[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-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate
CID 134253403
[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
[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
2-[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]ethyl prop-2-enoate;3-[4-(4-methyl-N-[4-[4-(4-methyl-N-[4-(3-prop-2-enoyloxypropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propyl prop-2-enoate
CID 161287595
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
[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
[4-[4-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 89212965
[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5-prop-2-enoyloxyphenyl] prop-2-enoate
CID 58876576

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate?
The IUPAC name of [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate (CID 22089804) is [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate?
The canonical SMILES for [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4cc(C)cc(OC(=O)C=C)c4)c(C)c3)cc2C)cc1.
What is the InChIKey of [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate?
The InChIKey is BBJYUTCWEPDGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N2O4/c1-8-46(50)52-42-22-20-40(21-23-42)48(38-16-10-31(3)11-17-38)44-24-14-36(28-34(44)6)37-15-25-45(35(7)29-37)49(39-18-12-32(4)13-19-39)41-26-33(5)27-43(30-41)53-47(51)9-2/h8-30H,1-2H2,3-7H3.
What are the key properties of [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate?
[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate has a molecular weight of 698.86 g/mol, XLogP of 12.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-(3-methyl-5-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl]anilino)phenyl] prop-2-enoate is sourced from PubChem (CID 22089804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).