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

C32H28N2O4 — CID 22089770

IUPAC[3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N(C)c2ccc(-c3ccc(N(C)c4cccc(OC(=O)C=C)c4)cc3)cc2)c1
InChIInChI=1S/C32H28N2O4/c1-5-31(35)37-29-11-7-9-27(21-29)33(3)25-17-13-23(14-18-25)24-15-19-26(20-16-24)34(4)28-10-8-12-30(22-28)38-32(36)6-2/h5-22H,1-2H2,3-4H3
InChIKeyIOZUUQFKOWQFBH-UHFFFAOYSA-N
MW504.59 g/mol
LogP7.07
Rot. Bonds9

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

[3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate (PubChem CID 22089770) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is [3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate
PubChem CID22089770
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name[3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N(C)c2ccc(-c3ccc(N(C)c4cccc(OC(=O)C=C)c4)cc3)cc2)c1
InChIInChI=1S/C32H28N2O4/c1-5-31(35)37-29-11-7-9-27(21-29)33(3)25-17-13-23(14-18-25)24-15-19-26(20-16-24)34(4)28-10-8-12-30(22-28)38-32(36)6-2/h5-22H,1-2H2,3-4H3
InChIKeyIOZUUQFKOWQFBH-UHFFFAOYSA-N
XLogP7.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 57.07
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-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
[3-(4-chloro-N-(3-prop-2-enoyloxyphenyl)anilino)phenyl] prop-2-enoate
CID 59832753
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
[3-(4-chloro-N-(3-methoxyphenyl)anilino)phenyl] prop-2-enoate
CID 163940283
[3-(3-methoxy-N-(3-methylphenyl)anilino)phenyl] prop-2-enoate
CID 163477800
[3-(N-(3,4-dimethylphenyl)-3-formyloxyanilino)phenyl] prop-2-enoate
CID 90291391
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
[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
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[3-[4-(4-methylphenyl)-N-[3-(prop-2-enoyloxymethoxy)phenyl]anilino]phenoxy]methyl prop-2-enoate
CID 156673241

Frequently Asked Questions

What is the IUPAC name of [3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate?
The IUPAC name of [3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate (CID 22089770) is [3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate.
What is the SMILES notation for [3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate?
The canonical SMILES for [3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate is C=CC(=O)Oc1cccc(N(C)c2ccc(-c3ccc(N(C)c4cccc(OC(=O)C=C)c4)cc3)cc2)c1.
What is the InChIKey of [3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate?
The InChIKey is IOZUUQFKOWQFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-5-31(35)37-29-11-7-9-27(21-29)33(3)25-17-13-23(14-18-25)24-15-19-26(20-16-24)34(4)28-10-8-12-30(22-28)38-32(36)6-2/h5-22H,1-2H2,3-4H3.
What are the key properties of [3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate?
[3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate has a molecular weight of 504.59 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate is sourced from PubChem (CID 22089770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).