(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one

C31H39N3O3 — CID 164617071

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIInChI=1S/C31H39N3O3/c1-6-34(23-25-10-7-8-11-29(25)33(4)5)20-9-21-37-27-17-18-28(31(36)22-27)30(35)19-14-24-12-15-26(16-13-24)32(2)3/h7-8,10-19,22,36H,6,9,20-21,23H2,1-5H3/b19-14+
InChIKeyVKEMFYQLDGEPPC-XMHGGMMESA-N
MW501.67 g/mol
LogP5.71
Rot. Bonds13

About (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one (PubChem CID 164617071) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one
PubChem CID164617071
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIInChI=1S/C31H39N3O3/c1-6-34(23-25-10-7-8-11-29(25)33(4)5)20-9-21-37-27-17-18-28(31(36)22-27)30(35)19-14-24-12-15-26(16-13-24)32(2)3/h7-8,10-19,22,36H,6,9,20-21,23H2,1-5H3/b19-14+
InChIKeyVKEMFYQLDGEPPC-XMHGGMMESA-N
XLogP5.71
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one (CID 164617071) is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one is CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The InChIKey is VKEMFYQLDGEPPC-XMHGGMMESA-N. The full InChI is InChI=1S/C31H39N3O3/c1-6-34(23-25-10-7-8-11-29(25)33(4)5)20-9-21-37-27-17-18-28(31(36)22-27)30(35)19-14-24-12-15-26(16-13-24)32(2)3/h7-8,10-19,22,36H,6,9,20-21,23H2,1-5H3/b19-14+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one has a molecular weight of 501.67 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[3-[[2-(dimethylamino)phenyl]methyl-ethylamino]propoxy]-2-hydroxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 164617071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).