[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate

C21H16O6 — CID 169238748

IUPAC[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC(=O)/C=C/C)ccc12
InChIInChI=1S/C21H16O6/c1-3-5-19(22)25-13-7-9-15-16-10-8-14(26-20(23)6-4-2)12-18(16)27-21(24)17(15)11-13/h3-12H,1-2H3/b5-3+,6-4+
InChIKeyPBEHXDMRZPUSDU-GGWOSOGESA-N
MW364.35 g/mol
LogP3.91
Rot. Bonds4

About [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate

[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate (PubChem CID 169238748) has the molecular formula C21H16O6 and a molecular weight of 364.35 g/mol. Its IUPAC name is [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate
PubChem CID169238748
Molecular FormulaC21H16O6
Molecular Weight364.35 g/mol
Exact Mass364.09
IUPAC Name[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC(=O)/C=C/C)ccc12
InChIInChI=1S/C21H16O6/c1-3-5-19(22)25-13-7-9-15-16-10-8-14(26-20(23)6-4-2)12-18(16)27-21(24)17(15)11-13/h3-12H,1-2H3/b5-3+,6-4+
InChIKeyPBEHXDMRZPUSDU-GGWOSOGESA-N
XLogP3.91
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[3-(2-aminoacetyl)oxy-6-oxobenzo[c]chromen-8-yl] 2-aminoacetate
CID 122686560
(6-oxobenzo[c]chromen-3-yl) (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 19175214
3-chloro-8-methoxybenzo[c]chromen-6-one
CID 164598037
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 2906441
[6-oxo-8,9-bis(3-oxobutanoyloxy)benzo[c]chromen-3-yl] 3-oxobutanoate
CID 146458177
8-methoxy-6-oxobenzo[c]chromene-3-carbaldehyde
CID 14104558
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
CID 1332673
(3-amino-4-methyl-2-oxochromen-7-yl) prop-2-enoate
CID 151891341
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
ethyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 4914742
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)acetamide
CID 175862262

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate?
The IUPAC name of [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate (CID 169238748) is [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate.
What is the SMILES notation for [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate?
The canonical SMILES for [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC(=O)/C=C/C)ccc12.
What is the InChIKey of [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate?
The InChIKey is PBEHXDMRZPUSDU-GGWOSOGESA-N. The full InChI is InChI=1S/C21H16O6/c1-3-5-19(22)25-13-7-9-15-16-10-8-14(26-20(23)6-4-2)12-18(16)27-21(24)17(15)11-13/h3-12H,1-2H3/b5-3+,6-4+.
What are the key properties of [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate?
[3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate has a molecular weight of 364.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-but-2-enoyl]oxy-6-oxobenzo[c]chromen-8-yl] (E)-but-2-enoate is sourced from PubChem (CID 169238748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).