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

C33H42N2O4 — CID 164615759

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC
InChIInChI=1S/C33H42N2O4/c1-5-35(25-27-12-8-9-13-33(27)38-4)22-10-6-7-11-23-39-29-19-20-30(32(37)24-29)31(36)21-16-26-14-17-28(18-15-26)34(2)3/h8-9,12-21,24,37H,5-7,10-11,22-23,25H2,1-4H3/b21-16+
InChIKeyJXDNZESCVUXGPQ-LTGZKZEYSA-N
MW530.71 g/mol
LogP6.82
Rot. Bonds16

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

(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one (PubChem CID 164615759) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one
PubChem CID164615759
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC
InChIInChI=1S/C33H42N2O4/c1-5-35(25-27-12-8-9-13-33(27)38-4)22-10-6-7-11-23-39-29-19-20-30(32(37)24-29)31(36)21-16-26-14-17-28(18-15-26)34(2)3/h8-9,12-21,24,37H,5-7,10-11,22-23,25H2,1-4H3/b21-16+
InChIKeyJXDNZESCVUXGPQ-LTGZKZEYSA-N
XLogP6.82
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.82
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-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one (CID 164615759) is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one is CCN(CCCCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The InChIKey is JXDNZESCVUXGPQ-LTGZKZEYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-5-35(25-27-12-8-9-13-33(27)38-4)22-10-6-7-11-23-39-29-19-20-30(32(37)24-29)31(36)21-16-26-14-17-28(18-15-26)34(2)3/h8-9,12-21,24,37H,5-7,10-11,22-23,25H2,1-4H3/b21-16+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one has a molecular weight of 530.71 g/mol, XLogP of 6.82, 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-[ethyl-[(2-methoxyphenyl)methyl]amino]hexoxy]-2-hydroxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 164615759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).