methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate

C14H12O5 — CID 10083935

IUPACmethyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O5/c1-19-11(15)7-4-8-14(18)12(16)9-5-2-3-6-10(9)13(14)17/h2-7,18H,8H2,1H3/b7-4+
InChIKeyPLESQBVHHMRWGK-QPJJXVBHSA-N
MW260.25 g/mol
LogP0.92
Rot. Bonds3

About methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate

methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate (PubChem CID 10083935) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate
PubChem CID10083935
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Namemethyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12O5/c1-19-11(15)7-4-8-14(18)12(16)9-5-2-3-6-10(9)13(14)17/h2-7,18H,8H2,1H3/b7-4+
InChIKeyPLESQBVHHMRWGK-QPJJXVBHSA-N
XLogP0.92
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-hex-2-enyl]-2-hydroxyindene-1,3-dione
CID 10014708
dimethyl (2E,5E)-hepta-2,5-dienedioate
CID 23523209
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
methyl (E)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl)amino]but-2-enoate
CID 154876903
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
methyl 3-phenoxyprop-2-enoate
CID 74041310
methyl (E)-4-[[2-(2-oxo-1-pyridinyl)acetyl]amino]but-2-enoate
CID 118667816
methyl 6-[bromo(triphenyl)-λ5-phosphanyl]hex-2-enoate
CID 76714897
methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308
methyl (E)-4-naphthalen-2-ylbut-2-enoate
CID 59030798
CID 142476100
CID 142476100
methyl (E)-4-(2-formyl-N-[(E)-4-methoxy-4-oxobut-2-enyl]anilino)but-2-enoate
CID 11255574

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate (CID 10083935) is methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate is COC(=O)/C=C/CC1(O)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate?
The InChIKey is PLESQBVHHMRWGK-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H12O5/c1-19-11(15)7-4-8-14(18)12(16)9-5-2-3-6-10(9)13(14)17/h2-7,18H,8H2,1H3/b7-4+.
What are the key properties of methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate?
methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate has a molecular weight of 260.25 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-hydroxy-1,3-dioxoinden-2-yl)but-2-enoate is sourced from PubChem (CID 10083935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).