(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate

C16H13NO8 — CID 172764746

IUPAC(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H9NO4.C4H4O4/c1-8(14)17-10-4-2-9(3-5-10)13-11(15)6-7-12(13)16;5-3(6)1-2-4(7)8/h2-7H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMDUCHRACZXKORC-BTJKTKAUSA-N
MW347.28 g/mol
LogP0.75
Rot. Bonds4

About (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate

(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate (PubChem CID 172764746) has the molecular formula C16H13NO8 and a molecular weight of 347.28 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate
PubChem CID172764746
Molecular FormulaC16H13NO8
Molecular Weight347.28 g/mol
Exact Mass347.06
IUPAC Name(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C12H9NO4.C4H4O4/c1-8(14)17-10-4-2-9(3-5-10)13-11(15)6-7-12(13)16;5-3(6)1-2-4(7)8/h2-7H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyMDUCHRACZXKORC-BTJKTKAUSA-N
XLogP0.75
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
[4-(2,5-dioxopyrrol-1-yl)phenyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 146213784
[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 21239852
[4-(2,5-dioxopyrrol-1-yl)phenyl] 2-bromobutanoate
CID 101372829
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
CID 58252778
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
[3-(2,5-dioxopyrrol-1-yl)phenyl] 2-methylprop-2-enoate;[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl] acetate
CID 161129264
[4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate
CID 4970036
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113
2-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 167356447

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate?
The IUPAC name of (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate (CID 172764746) is (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate.
What is the SMILES notation for (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate?
The canonical SMILES for (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate?
The InChIKey is MDUCHRACZXKORC-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H9NO4.C4H4O4/c1-8(14)17-10-4-2-9(3-5-10)13-11(15)6-7-12(13)16;5-3(6)1-2-4(7)8/h2-7H,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate?
(Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate has a molecular weight of 347.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[4-(2,5-dioxopyrrol-1-yl)phenyl] acetate is sourced from PubChem (CID 172764746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).