[2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate

C23H14O7 — CID 142097998

IUPAC[2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate
SMILESCC(=O)Oc1c(C(=O)/C=C/c2cc3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C23H14O7/c1-13(24)28-21-16-7-3-5-9-19(16)30-23(27)20(21)17(25)11-10-15-12-14-6-2-4-8-18(14)29-22(15)26/h2-12H,1H3/b11-10+
InChIKeyLWEVPIROLMHTGF-ZHACJKMWSA-N
MW402.36 g/mol
LogP3.72
Rot. Bonds4

About [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate

[2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate (PubChem CID 142097998) has the molecular formula C23H14O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate.

Molecular Properties

Compound Name[2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate
PubChem CID142097998
Molecular FormulaC23H14O7
Molecular Weight402.36 g/mol
Exact Mass402.07
IUPAC Name[2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate
SMILESCC(=O)Oc1c(C(=O)/C=C/c2cc3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C23H14O7/c1-13(24)28-21-16-7-3-5-9-19(16)30-23(27)20(21)17(25)11-10-15-12-14-6-2-4-8-18(14)29-22(15)26/h2-12H,1H3/b11-10+
InChIKeyLWEVPIROLMHTGF-ZHACJKMWSA-N
XLogP3.72
TPSA103.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate?
The IUPAC name of [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate (CID 142097998) is [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate.
What is the SMILES notation for [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate?
The canonical SMILES for [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate is CC(=O)Oc1c(C(=O)/C=C/c2cc3ccccc3oc2=O)c(=O)oc2ccccc12.
What is the InChIKey of [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate?
The InChIKey is LWEVPIROLMHTGF-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H14O7/c1-13(24)28-21-16-7-3-5-9-19(16)30-23(27)20(21)17(25)11-10-15-12-14-6-2-4-8-18(14)29-22(15)26/h2-12H,1H3/b11-10+.
What are the key properties of [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate?
[2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate has a molecular weight of 402.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[(E)-3-(2-oxochromen-3-yl)prop-2-enoyl]chromen-4-yl] acetate is sourced from PubChem (CID 142097998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).