(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)

C42H66N2O12 — CID 6448830

IUPAC(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)
SMILESCCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.CCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C19H31NO4.C4H4O4/c2*1-4-6-9-20-12-18(22)14-24-19-8-7-16(15(3)21)11-17(19)13-23-10-5-2;5-3(6)1-2-4(7)8/h2*7-8,11,18,20,22H,4-6,9-10,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyPCXKEDMATJEFIJ-WXXKFALUSA-N
MW790.99 g/mol
LogP5.60
Rot. Bonds28

About (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)

(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone) (PubChem CID 6448830) has the molecular formula C42H66N2O12 and a molecular weight of 790.99 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)
PubChem CID6448830
Molecular FormulaC42H66N2O12
Molecular Weight790.99 g/mol
Exact Mass790.46
IUPAC Name(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)
SMILESCCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.CCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C19H31NO4.C4H4O4/c2*1-4-6-9-20-12-18(22)14-24-19-8-7-16(15(3)21)11-17(19)13-23-10-5-2;5-3(6)1-2-4(7)8/h2*7-8,11,18,20,22H,4-6,9-10,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyPCXKEDMATJEFIJ-WXXKFALUSA-N
XLogP5.60
TPSA210.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 55.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
CID 44723712
but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone
CID 53428048
(E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)
CID 24832569
1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 97301213
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol
CID 13388433
1-[4-ethoxy-3-(2-propan-2-yloxyethoxymethyl)phenyl]ethanone
CID 60862201
1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
CID 11114434
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol
CID 53446663
1-[3-(ethoxymethyl)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 132991011

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)?
The IUPAC name of (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone) (CID 6448830) is (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone) is CCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.CCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)?
The InChIKey is PCXKEDMATJEFIJ-WXXKFALUSA-N. The full InChI is InChI=1S/2C19H31NO4.C4H4O4/c2*1-4-6-9-20-12-18(22)14-24-19-8-7-16(15(3)21)11-17(19)13-23-10-5-2;5-3(6)1-2-4(7)8/h2*7-8,11,18,20,22H,4-6,9-10,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)?
(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone) has a molecular weight of 790.99 g/mol, XLogP of 5.60, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone) is sourced from PubChem (CID 6448830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).