[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate

C46H44N2O3 — CID 134253403

IUPAC[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C)cc4C)c4ccc(C)cc4C)cc3)cc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C46H44N2O3/c1-8-46(49)51-30-50-42-22-20-40(21-23-42)47(43-24-9-31(2)27-34(43)5)39-16-12-37(13-17-39)38-14-18-41(19-15-38)48(44-25-10-32(3)28-35(44)6)45-26-11-33(4)29-36(45)7/h8-29H,1,30H2,2-7H3
InChIKeyISGQXMCUPAVNHY-UHFFFAOYSA-N
MW672.87 g/mol
LogP12.21
Rot. Bonds11

About [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate

[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate (PubChem CID 134253403) has the molecular formula C46H44N2O3 and a molecular weight of 672.87 g/mol. Its IUPAC name is [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate
PubChem CID134253403
Molecular FormulaC46H44N2O3
Molecular Weight672.87 g/mol
Exact Mass672.34
IUPAC Name[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C)cc4C)c4ccc(C)cc4C)cc3)cc2)c2ccc(C)cc2C)cc1
InChIInChI=1S/C46H44N2O3/c1-8-46(49)51-30-50-42-22-20-40(21-23-42)47(43-24-9-31(2)27-34(43)5)39-16-12-37(13-17-39)38-14-18-41(19-15-38)48(44-25-10-32(3)28-35(44)6)45-26-11-33(4)29-36(45)7/h8-29H,1,30H2,2-7H3
InChIKeyISGQXMCUPAVNHY-UHFFFAOYSA-N
XLogP12.21
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate
CID 156673241
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-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
[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
(2,4-dimethylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 126651896
[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-[N-(4-ethenoxyphenyl)-4-[4-[[4-[4-(4-ethenoxy-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenoxy]methoxy]phenyl]anilino]phenyl] prop-2-enoate
CID 22089897
3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253996
N-[4-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]phenyl]-N,2,4-trimethylaniline
CID 23594446
[4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate
CID 58722719
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323

Frequently Asked Questions

What is the IUPAC name of [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate?
The IUPAC name of [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate (CID 134253403) is [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate.
What is the SMILES notation for [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate?
The canonical SMILES for [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate is C=CC(=O)OCOc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C)cc4C)c4ccc(C)cc4C)cc3)cc2)c2ccc(C)cc2C)cc1.
What is the InChIKey of [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate?
The InChIKey is ISGQXMCUPAVNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O3/c1-8-46(49)51-30-50-42-22-20-40(21-23-42)47(43-24-9-31(2)27-34(43)5)39-16-12-37(13-17-39)38-14-18-41(19-15-38)48(44-25-10-32(3)28-35(44)6)45-26-11-33(4)29-36(45)7/h8-29H,1,30H2,2-7H3.
What are the key properties of [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate?
[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate has a molecular weight of 672.87 g/mol, XLogP of 12.21, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate is sourced from PubChem (CID 134253403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).