[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate

C33H29NO6 — CID 156673241

IUPAC[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1cccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2cccc(OCOC(=O)C=C)c2)c1
InChIInChI=1S/C33H29NO6/c1-4-32(35)39-22-37-30-10-6-8-28(20-30)34(29-9-7-11-31(21-29)38-23-40-33(36)5-2)27-18-16-26(17-19-27)25-14-12-24(3)13-15-25/h4-21H,1-2,22-23H2,3H3
InChIKeyCNRGSAGAWKPHFK-UHFFFAOYSA-N
MW535.60 g/mol
LogP7.26
Rot. Bonds12

About [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate

[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate (PubChem CID 156673241) has the molecular formula C33H29NO6 and a molecular weight of 535.60 g/mol. Its IUPAC name is [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate.

Molecular Properties

Compound Name[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate
PubChem CID156673241
Molecular FormulaC33H29NO6
Molecular Weight535.60 g/mol
Exact Mass535.20
IUPAC Name[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate
SMILESC=CC(=O)OCOc1cccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2cccc(OCOC(=O)C=C)c2)c1
InChIInChI=1S/C33H29NO6/c1-4-32(35)39-22-37-30-10-6-8-28(20-30)34(29-9-7-11-31(21-29)38-23-40-33(36)5-2)27-18-16-26(17-19-27)25-14-12-24(3)13-15-25/h4-21H,1-2,22-23H2,3H3
InChIKeyCNRGSAGAWKPHFK-UHFFFAOYSA-N
XLogP7.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]anilino]phenoxy]methyl prop-2-enoate
CID 134253403
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
N-phenyl-N-(4-phenylphenyl)-3-prop-2-enoxyaniline
CID 102280178
[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
[3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate
CID 22089770
[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-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] prop-2-enoate;[3-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 157164623
[3-(4-chloro-N-(3-prop-2-enoyloxyphenyl)anilino)phenyl] prop-2-enoate
CID 59832753
[3-(3-methoxy-N-(3-methylphenyl)anilino)phenyl] prop-2-enoate
CID 163477800
3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253996

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate?
The IUPAC name of [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate (CID 156673241) is [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate.
What is the SMILES notation for [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate?
The canonical SMILES for [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate is C=CC(=O)OCOc1cccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2cccc(OCOC(=O)C=C)c2)c1.
What is the InChIKey of [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate?
The InChIKey is CNRGSAGAWKPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6/c1-4-32(35)39-22-37-30-10-6-8-28(20-30)34(29-9-7-11-31(21-29)38-23-40-33(36)5-2)27-18-16-26(17-19-27)25-14-12-24(3)13-15-25/h4-21H,1-2,22-23H2,3H3.
What are the key properties of [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate?
[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate has a molecular weight of 535.60 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate is sourced from PubChem (CID 156673241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).