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

C31H25NO4 — CID 22089909

IUPAC[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(C)c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H25NO4/c1-4-30(33)35-28-18-10-24(11-19-28)22-6-14-26(15-7-22)32(3)27-16-8-23(9-17-27)25-12-20-29(21-13-25)36-31(34)5-2/h4-21H,1-2H2,3H3
InChIKeySMWOFAOCRHGHEU-UHFFFAOYSA-N
MW475.54 g/mol
LogP6.97
Rot. Bonds8

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

[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 22089909) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is [4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
PubChem CID22089909
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(C)c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H25NO4/c1-4-30(33)35-28-18-10-24(11-19-28)22-6-14-26(15-7-22)32(3)27-16-8-23(9-17-27)25-12-20-29(21-13-25)36-31(34)5-2/h4-21H,1-2H2,3H3
InChIKeySMWOFAOCRHGHEU-UHFFFAOYSA-N
XLogP6.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-[N-methyl-4-[4-(N-methyl-3-prop-2-enoyloxyanilino)phenyl]anilino]phenyl] prop-2-enoate
CID 22089770
[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
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-(4-hydroxyphenyl)phenyl] prop-2-enoate;2-methylprop-2-enoic acid
CID 161387897
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963
[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5-prop-2-enoyloxyphenyl] prop-2-enoate
CID 58876576
[4-[4-[N-[(4-ethenylphenyl)methyl]-4-prop-2-enoyloxyanilino]phenyl]phenyl] prop-2-enoate
CID 22089882
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (CID 22089909) is [4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(C)c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
The InChIKey is SMWOFAOCRHGHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4/c1-4-30(33)35-28-18-10-24(11-19-28)22-6-14-26(15-7-22)32(3)27-16-8-23(9-17-27)25-12-20-29(21-13-25)36-31(34)5-2/h4-21H,1-2H2,3H3.
What are the key properties of [4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?
[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 475.54 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 22089909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).