7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one

C18H12O5 — CID 10979753

IUPAC7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1ccccc1O)c1c(O)ccc2ccc(=O)oc12
InChIInChI=1S/C18H12O5/c19-13-4-2-1-3-11(13)5-8-14(20)17-15(21)9-6-12-7-10-16(22)23-18(12)17/h1-10,19,21H/b8-5+
InChIKeyKLMDBGQWEDAIMA-VMPITWQZSA-N
MW308.29 g/mol
LogP3.10
Rot. Bonds3

About 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one

7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one (PubChem CID 10979753) has the molecular formula C18H12O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one
PubChem CID10979753
Molecular FormulaC18H12O5
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1ccccc1O)c1c(O)ccc2ccc(=O)oc12
InChIInChI=1S/C18H12O5/c19-13-4-2-1-3-11(13)5-8-14(20)17-15(21)9-6-12-7-10-16(22)23-18(12)17/h1-10,19,21H/b8-5+
InChIKeyKLMDBGQWEDAIMA-VMPITWQZSA-N
XLogP3.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one (CID 10979753) is 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one is O=C(/C=C/c1ccccc1O)c1c(O)ccc2ccc(=O)oc12.
What is the InChIKey of 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is KLMDBGQWEDAIMA-VMPITWQZSA-N. The full InChI is InChI=1S/C18H12O5/c19-13-4-2-1-3-11(13)5-8-14(20)17-15(21)9-6-12-7-10-16(22)23-18(12)17/h1-10,19,21H/b8-5+.
What are the key properties of 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one?
7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 308.29 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 10979753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).