1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one

C26H27NO3 — CID 171156907

IUPAC1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
SMILESCOc1ccc(Oc2ccc(NC=CC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-26(2,3)20-7-5-19(6-8-20)25(28)17-18-27-21-9-11-23(12-10-21)30-24-15-13-22(29-4)14-16-24/h5-18,27H,1-4H3
InChIKeyHKHIUSFVUVQNLA-UHFFFAOYSA-N
MW401.51 g/mol
LogP6.59
Rot. Bonds7

About 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one

1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one (PubChem CID 171156907) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
PubChem CID171156907
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
SMILESCOc1ccc(Oc2ccc(NC=CC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-26(2,3)20-7-5-19(6-8-20)25(28)17-18-27-21-9-11-23(12-10-21)30-24-15-13-22(29-4)14-16-24/h5-18,27H,1-4H3
InChIKeyHKHIUSFVUVQNLA-UHFFFAOYSA-N
XLogP6.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-tert-butylphenyl)-3-(4-methylanilino)prop-2-en-1-one
CID 139030212
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211
(E)-1-(4-tert-butylphenyl)-3-(2,5-dimethoxyanilino)prop-2-en-1-one
CID 139030217
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
(E)-1-(4-methoxyphenyl)-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346380
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544
4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
CID 3507537

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one (CID 171156907) is 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one is COc1ccc(Oc2ccc(NC=CC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one?
The InChIKey is HKHIUSFVUVQNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-26(2,3)20-7-5-19(6-8-20)25(28)17-18-27-21-9-11-23(12-10-21)30-24-15-13-22(29-4)14-16-24/h5-18,27H,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one?
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one has a molecular weight of 401.51 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one is sourced from PubChem (CID 171156907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).