2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate

C23H15O8- — CID 135023162

IUPAC2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate
SMILESCC(=O)/C(=C(\O)c1cc2ccccc2oc1=O)C1Oc2ccccc2C(=O)C1C(=O)[O-]
InChIInChI=1S/C23H16O8/c1-11(24)17(20(26)14-10-12-6-2-4-8-15(12)31-23(14)29)21-18(22(27)28)19(25)13-7-3-5-9-16(13)30-21/h2-10,18,21,26H,1H3,(H,27,28)/p-1/b20-17+
InChIKeySKBKCUOEHKHOQX-LVZFUZTISA-M
MW419.37 g/mol
LogP1.66
Rot. Bonds4

About 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate

2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate (PubChem CID 135023162) has the molecular formula C23H15O8- and a molecular weight of 419.37 g/mol. Its IUPAC name is 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Name2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate
PubChem CID135023162
Molecular FormulaC23H15O8-
Molecular Weight419.37 g/mol
Exact Mass419.08
IUPAC Name2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate
SMILESCC(=O)/C(=C(\O)c1cc2ccccc2oc1=O)C1Oc2ccccc2C(=O)C1C(=O)[O-]
InChIInChI=1S/C23H16O8/c1-11(24)17(20(26)14-10-12-6-2-4-8-15(12)31-23(14)29)21-18(22(27)28)19(25)13-7-3-5-9-16(13)30-21/h2-10,18,21,26H,1H3,(H,27,28)/p-1/b20-17+
InChIKeySKBKCUOEHKHOQX-LVZFUZTISA-M
XLogP1.66
TPSA133.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-oxochromene-3-carboxylic acid
CID 161011590
2-(1-benzofuran-2-yl)-1-benzofuran-3-one
CID 174996642
3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
CID 11231641
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
(4aS,9aR)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
CID 7160228
(4aR,9aS)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
CID 7160229
(4aS,9aS)-6-[1-(2-oxochromen-3-yl)ethylideneamino]-4a,9a-dihydroanthracene-9,10-dione
CID 7160230
N-[2-(2-oxochromen-3-yl)phenyl]acetamide
CID 164684022
2-(N-(2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54511869

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate?
The IUPAC name of 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate (CID 135023162) is 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate.
What is the SMILES notation for 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate?
The canonical SMILES for 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate is CC(=O)/C(=C(\O)c1cc2ccccc2oc1=O)C1Oc2ccccc2C(=O)C1C(=O)[O-].
What is the InChIKey of 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate?
The InChIKey is SKBKCUOEHKHOQX-LVZFUZTISA-M. The full InChI is InChI=1S/C23H16O8/c1-11(24)17(20(26)14-10-12-6-2-4-8-15(12)31-23(14)29)21-18(22(27)28)19(25)13-7-3-5-9-16(13)30-21/h2-10,18,21,26H,1H3,(H,27,28)/p-1/b20-17+.
What are the key properties of 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate?
2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate has a molecular weight of 419.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-hydroxy-3-oxo-1-(2-oxochromen-3-yl)but-1-en-2-yl]-4-oxo-2,3-dihydrochromene-3-carboxylate is sourced from PubChem (CID 135023162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).