(E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one

C36H30N2O2 — CID 58289367

IUPAC(E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one
SMILESNc1cc(N)cc(C(=O)Cc2ccc(-c3ccc(Cc4ccc(/C=C/C(=O)c5ccccc5)cc4)cc3)cc2)c1
InChIInChI=1S/C36H30N2O2/c37-33-22-32(23-34(38)24-33)36(40)21-28-12-17-30(18-13-28)29-15-10-27(11-16-29)20-26-8-6-25(7-9-26)14-19-35(39)31-4-2-1-3-5-31/h1-19,22-24H,20-21,37-38H2/b19-14+
InChIKeyZYUAEWXIZUGZAI-XMHGGMMESA-N
MW522.65 g/mol
LogP7.43
Rot. Bonds9

About (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one

(E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 58289367) has the molecular formula C36H30N2O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one
PubChem CID58289367
Molecular FormulaC36H30N2O2
Molecular Weight522.65 g/mol
Exact Mass522.23
IUPAC Name(E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one
SMILESNc1cc(N)cc(C(=O)Cc2ccc(-c3ccc(Cc4ccc(/C=C/C(=O)c5ccccc5)cc4)cc3)cc2)c1
InChIInChI=1S/C36H30N2O2/c37-33-22-32(23-34(38)24-33)36(40)21-28-12-17-30(18-13-28)29-15-10-27(11-16-29)20-26-8-6-25(7-9-26)14-19-35(39)31-4-2-1-3-5-31/h1-19,22-24H,20-21,37-38H2/b19-14+
InChIKeyZYUAEWXIZUGZAI-XMHGGMMESA-N
XLogP7.43
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one
CID 76760471
[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl] acetate
CID 58289351
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
[4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-phenylacetate
CID 4080107
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
1-ethoxypropane;(E)-3-[4-[(4-methoxyphenyl)methyl]phenyl]-1-phenylprop-2-en-1-one;[4-[4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenyl]phenyl] acetate;1-propoxypropane
CID 123448137
3-[4-(2-hydroxyphenyl)phenyl]-1-phenylprop-2-en-1-one
CID 174731066
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-azulen-2-yl-1-azulen-6-ylprop-2-en-1-one
CID 101376278
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one (CID 58289367) is (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one is Nc1cc(N)cc(C(=O)Cc2ccc(-c3ccc(Cc4ccc(/C=C/C(=O)c5ccccc5)cc4)cc3)cc2)c1.
What is the InChIKey of (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is ZYUAEWXIZUGZAI-XMHGGMMESA-N. The full InChI is InChI=1S/C36H30N2O2/c37-33-22-32(23-34(38)24-33)36(40)21-28-12-17-30(18-13-28)29-15-10-27(11-16-29)20-26-8-6-25(7-9-26)14-19-35(39)31-4-2-1-3-5-31/h1-19,22-24H,20-21,37-38H2/b19-14+.
What are the key properties of (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 522.65 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 58289367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).