(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid

C28H34BrNO6S — CID 18434294

IUPAC(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H30BrNO2S.C4H4O4/c1-4-15-26(2)16-7-5-6-8-17-28-21-13-14-22(23(18-21)29-3)24(27)19-9-11-20(25)12-10-19;5-3(6)1-2-4(7)8/h4,9-14,18H,1,5-8,15-17H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZWCAUIUMZVEUGA-WLHGVMLRSA-N
MW592.55 g/mol
LogP6.17
Rot. Bonds15

About (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid

(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid (PubChem CID 18434294) has the molecular formula C28H34BrNO6S and a molecular weight of 592.55 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
PubChem CID18434294
Molecular FormulaC28H34BrNO6S
Molecular Weight592.55 g/mol
Exact Mass591.13
IUPAC Name(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid
SMILESC=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H30BrNO2S.C4H4O4/c1-4-15-26(2)16-7-5-6-8-17-28-21-13-14-22(23(18-21)29-3)24(27)19-9-11-20(25)12-10-19;5-3(6)1-2-4(7)8/h4,9-14,18H,1,5-8,15-17H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZWCAUIUMZVEUGA-WLHGVMLRSA-N
XLogP6.17
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
CID 18434159
N-[2-(4-bromobenzoyl)-5-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]formamide
CID 18434191
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]-2-methylsulfanylphenyl]methanone
CID 54072976
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone;hydrobromide
CID 45261576
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 57165433
N-[4-(4-bromobenzoyl)-2-fluorophenyl]-N-[6-[methyl(prop-2-enyl)amino]hexyl]acetamide;hydrobromide
CID 18434123
(4-methylphenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615610
N-methyl-4-phenoxy-N-prop-2-enylbutan-1-amine
CID 141046921

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid?
The IUPAC name of (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid (CID 18434294) is (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid.
What is the SMILES notation for (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid?
The canonical SMILES for (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid is C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid?
The InChIKey is ZWCAUIUMZVEUGA-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H30BrNO2S.C4H4O4/c1-4-15-26(2)16-7-5-6-8-17-28-21-13-14-22(23(18-21)29-3)24(27)19-9-11-20(25)12-10-19;5-3(6)1-2-4(7)8/h4,9-14,18H,1,5-8,15-17H2,2-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid?
(4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid has a molecular weight of 592.55 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]-2-methylsulfanylphenyl]methanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 18434294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).