but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone

C23H33NO8-2 — CID 53428048

IUPACbut-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone
SMILESCCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C([O-])C=CC(=O)[O-]
InChIInChI=1S/C19H31NO4.C4H4O4/c1-4-6-9-20-12-18(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/h7-8,11,18,20,22H,4-6,9-10,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyRXHAVZKBWXIJFJ-UHFFFAOYSA-L
MW451.52 g/mol
LogP-0.01
Rot. Bonds15

About but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone

but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone (PubChem CID 53428048) has the molecular formula C23H33NO8-2 and a molecular weight of 451.52 g/mol. Its IUPAC name is but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Namebut-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone
PubChem CID53428048
Molecular FormulaC23H33NO8-2
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Namebut-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone
SMILESCCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C([O-])C=CC(=O)[O-]
InChIInChI=1S/C19H31NO4.C4H4O4/c1-4-6-9-20-12-18(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/h7-8,11,18,20,22H,4-6,9-10,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyRXHAVZKBWXIJFJ-UHFFFAOYSA-L
XLogP-0.01
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)
CID 6448830
but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
CID 44723712
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
(E)-but-2-enedioic acid;bis(1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(propan-2-yloxymethyl)phenyl]ethanone)
CID 24832569
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
but-2-enedioate;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol
CID 53422007
1-[4-ethoxy-3-(3-methylbutoxymethyl)phenyl]ethanone
CID 60861705
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 but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone?
The IUPAC name of but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone (CID 53428048) is but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone.
What is the SMILES notation for but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone?
The canonical SMILES for but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone is CCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C([O-])C=CC(=O)[O-].
What is the InChIKey of but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone?
The InChIKey is RXHAVZKBWXIJFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H31NO4.C4H4O4/c1-4-6-9-20-12-18(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/h7-8,11,18,20,22H,4-6,9-10,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2.
What are the key properties of but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone?
but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone has a molecular weight of 451.52 g/mol, XLogP of -0.01, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone is sourced from PubChem (CID 53428048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).