[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate

C26H27NO2 — CID 88981931

IUPAC[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2cccc(CCCC)c2)cc1
InChIInChI=1S/C26H27NO2/c1-4-6-8-21-9-7-10-24(19-21)27(22-13-11-20(3)12-14-22)23-15-17-25(18-16-23)29-26(28)5-2/h5,7,9-19H,2,4,6,8H2,1,3H3
InChIKeyUIBJYSJEJBOIGX-UHFFFAOYSA-N
MW385.51 g/mol
LogP6.90
Rot. Bonds8

About [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate

[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate (PubChem CID 88981931) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
PubChem CID88981931
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2cccc(CCCC)c2)cc1
InChIInChI=1S/C26H27NO2/c1-4-6-8-21-9-7-10-24(19-21)27(22-13-11-20(3)12-14-22)23-15-17-25(18-16-23)29-26(28)5-2/h5,7,9-19H,2,4,6,8H2,1,3H3
InChIKeyUIBJYSJEJBOIGX-UHFFFAOYSA-N
XLogP6.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 56.90
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-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[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
(4-butylphenyl) prop-2-enoate
CID 23635599
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
[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-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
[4-(N-(4-benzylphenyl)anilino)phenyl] prop-2-enoate
CID 89016777
N-[4-[3,5-bis[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]phenyl]phenyl]-3-butyl-N-(3-butylphenyl)aniline
CID 18346375
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
CID 20688277
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163

Frequently Asked Questions

What is the IUPAC name of [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate?
The IUPAC name of [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate (CID 88981931) is [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate?
The canonical SMILES for [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccc(C)cc2)c2cccc(CCCC)c2)cc1.
What is the InChIKey of [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate?
The InChIKey is UIBJYSJEJBOIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-4-6-8-21-9-7-10-24(19-21)27(22-13-11-20(3)12-14-22)23-15-17-25(18-16-23)29-26(28)5-2/h5,7,9-19H,2,4,6,8H2,1,3H3.
What are the key properties of [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate?
[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate has a molecular weight of 385.51 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate is sourced from PubChem (CID 88981931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).