(E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one

C26H30N2O4 — CID 101162810

IUPAC(E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/N[C@@H]2CCCC[C@H]2N/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H30N2O4/c1-31-21-11-7-19(8-12-21)25(29)15-17-27-23-5-3-4-6-24(23)28-18-16-26(30)20-9-13-22(32-2)14-10-20/h7-18,23-24,27-28H,3-6H2,1-2H3/b17-15+,18-16+/t23-,24-/m1/s1
InChIKeyLXMMVHKWOSINIW-NFXVIVJPSA-N
MW434.54 g/mol
LogP4.29
Rot. Bonds10

About (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one

(E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one (PubChem CID 101162810) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one
PubChem CID101162810
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/N[C@@H]2CCCC[C@H]2N/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H30N2O4/c1-31-21-11-7-19(8-12-21)25(29)15-17-27-23-5-3-4-6-24(23)28-18-16-26(30)20-9-13-22(32-2)14-10-20/h7-18,23-24,27-28H,3-6H2,1-2H3/b17-15+,18-16+/t23-,24-/m1/s1
InChIKeyLXMMVHKWOSINIW-NFXVIVJPSA-N
XLogP4.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one with MolForge

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Related Compounds

1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-methoxybenzamide
CID 51665263
4-(cyclopentanecarbonylamino)-N-(4-methoxyphenyl)benzamide
CID 2677112
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
N-[2-[(dimethylamino)methyl]cyclohexyl]-4-methoxybenzamide
CID 110279273
2-(4-methoxyphenyl)-N-[(1S,2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]cyclohexyl]acetamide
CID 1012646
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one (CID 101162810) is (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one is COc1ccc(C(=O)/C=C/N[C@@H]2CCCC[C@H]2N/C=C/C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one?
The InChIKey is LXMMVHKWOSINIW-NFXVIVJPSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-31-21-11-7-19(8-12-21)25(29)15-17-27-23-5-3-4-6-24(23)28-18-16-26(30)20-9-13-22(32-2)14-10-20/h7-18,23-24,27-28H,3-6H2,1-2H3/b17-15+,18-16+/t23-,24-/m1/s1.
What are the key properties of (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one?
(E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one has a molecular weight of 434.54 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one is sourced from PubChem (CID 101162810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).