(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one

C34H45N3O3 — CID 164627041

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIInChI=1S/C34H45N3O3/c1-6-37(26-28-13-9-10-14-32(28)36(4)5)23-11-7-8-12-24-40-30-20-21-31(34(39)25-30)33(38)22-17-27-15-18-29(19-16-27)35(2)3/h9-10,13-22,25,39H,6-8,11-12,23-24,26H2,1-5H3/b22-17+
InChIKeyVLPJQDHSMMSRFM-OQKWZONESA-N
MW543.75 g/mol
LogP6.88
Rot. Bonds16

About (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one (PubChem CID 164627041) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one
PubChem CID164627041
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIInChI=1S/C34H45N3O3/c1-6-37(26-28-13-9-10-14-32(28)36(4)5)23-11-7-8-12-24-40-30-20-21-31(34(39)25-30)33(38)22-17-27-15-18-29(19-16-27)35(2)3/h9-10,13-22,25,39H,6-8,11-12,23-24,26H2,1-5H3/b22-17+
InChIKeyVLPJQDHSMMSRFM-OQKWZONESA-N
XLogP6.88
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 56.88
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-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one (CID 164627041) is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one is CCN(CCCCCCOc1ccc(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-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The InChIKey is VLPJQDHSMMSRFM-OQKWZONESA-N. The full InChI is InChI=1S/C34H45N3O3/c1-6-37(26-28-13-9-10-14-32(28)36(4)5)23-11-7-8-12-24-40-30-20-21-31(34(39)25-30)33(38)22-17-27-15-18-29(19-16-27)35(2)3/h9-10,13-22,25,39H,6-8,11-12,23-24,26H2,1-5H3/b22-17+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one has a molecular weight of 543.75 g/mol, XLogP of 6.88, 16 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-[6-[[2-(dimethylamino)phenyl]methyl-ethylamino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 164627041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).