but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone

C22H33NO8 — CID 44723712

IUPACbut-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
SMILESCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H29NO4.C4H4O4/c1-4-8-19-11-17(21)13-23-18-7-6-15(14(3)20)10-16(18)12-22-9-5-2;5-3(6)1-2-4(7)8/h6-7,10,17,19,21H,4-5,8-9,11-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRRTQOWYJPTYZBH-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.27
Rot. Bonds14

About but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone

but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone (PubChem CID 44723712) has the molecular formula C22H33NO8 and a molecular weight of 439.51 g/mol. Its IUPAC name is but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
PubChem CID44723712
Molecular FormulaC22H33NO8
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Namebut-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone
SMILESCCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H29NO4.C4H4O4/c1-4-8-19-11-17(21)13-23-18-7-6-15(14(3)20)10-16(18)12-22-9-5-2;5-3(6)1-2-4(7)8/h6-7,10,17,19,21H,4-5,8-9,11-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRRTQOWYJPTYZBH-UHFFFAOYSA-N
XLogP2.27
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-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-[4-ethoxy-3-(2-propan-2-yloxyethoxymethyl)phenyl]ethanone
CID 60862201
1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 97301213
but-2-enedioic acid;1-[2-[3-(1H-indol-4-yl)propyl]phenoxy]-3-(propylamino)propan-2-ol
CID 53446663
1-[2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-5-(propoxymethyl)phenyl]ethanone
CID 11114434
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
1-[3-(2,2-difluoroethoxymethyl)-4-ethoxyphenyl]ethanone
CID 82005623
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
(E)-1-[2-[2-hydroxy-3-(propylamino)propoxy]-5-phenylmethoxyphenyl]-3-phenylprop-2-en-1-one
CID 16638046

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone?
The IUPAC name of but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone (CID 44723712) is but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone.
What is the SMILES notation for but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone?
The canonical SMILES for but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone is CCCNCC(O)COc1ccc(C(C)=O)cc1COCCC.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone?
The InChIKey is RRTQOWYJPTYZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4.C4H4O4/c1-4-8-19-11-17(21)13-23-18-7-6-15(14(3)20)10-16(18)12-22-9-5-2;5-3(6)1-2-4(7)8/h6-7,10,17,19,21H,4-5,8-9,11-13H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone?
but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone has a molecular weight of 439.51 g/mol, XLogP of 2.27, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[4-[2-hydroxy-3-(propylamino)propoxy]-3-(propoxymethyl)phenyl]ethanone is sourced from PubChem (CID 44723712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).