[4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate

C25H25NO2 — CID 88981889

IUPAC[4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccccc2)C(C)CCc2ccccc2)cc1
InChIInChI=1S/C25H25NO2/c1-3-25(27)28-24-18-16-23(17-19-24)26(22-12-8-5-9-13-22)20(2)14-15-21-10-6-4-7-11-21/h3-13,16-20H,1,14-15H2,2H3
InChIKeyYXJJWPFXCZRUJM-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.94
Rot. Bonds8

About [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate

[4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate (PubChem CID 88981889) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate
PubChem CID88981889
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name[4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccccc2)C(C)CCc2ccccc2)cc1
InChIInChI=1S/C25H25NO2/c1-3-25(27)28-24-18-16-23(17-19-24)26(22-12-8-5-9-13-22)20(2)14-15-21-10-6-4-7-11-21/h3-13,16-20H,1,14-15H2,2H3
InChIKeyYXJJWPFXCZRUJM-UHFFFAOYSA-N
XLogP5.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
[4-(N-propylanilino)phenyl] prop-2-enoate
CID 145430713
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[(N-benzylanilino)methyl]phenyl] prop-2-enoate
CID 58984007
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-[4-[N-[[4-(N-phenylanilino)phenyl]methyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520157
[4-[N-[4-(1-hydroxypropoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl] prop-2-enoate
CID 58090228
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
(1-ethoxy-3-phenylpropyl) prop-2-enoate
CID 118662658
(4-butylphenyl) prop-2-enoate
CID 23635599

Frequently Asked Questions

What is the IUPAC name of [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate?
The IUPAC name of [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate (CID 88981889) is [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate?
The canonical SMILES for [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccccc2)C(C)CCc2ccccc2)cc1.
What is the InChIKey of [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate?
The InChIKey is YXJJWPFXCZRUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-3-25(27)28-24-18-16-23(17-19-24)26(22-12-8-5-9-13-22)20(2)14-15-21-10-6-4-7-11-21/h3-13,16-20H,1,14-15H2,2H3.
What are the key properties of [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate?
[4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate has a molecular weight of 371.48 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(4-phenylbutan-2-yl)anilino]phenyl] prop-2-enoate is sourced from PubChem (CID 88981889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).