(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate

C19H14O7 — CID 19929720

IUPAC(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
SMILESCOc1cccc2oc(=O)c(OC(=O)c3ccccc3)c(OC(C)=O)c12
InChIInChI=1S/C19H14O7/c1-11(20)24-16-15-13(23-2)9-6-10-14(15)25-19(22)17(16)26-18(21)12-7-4-3-5-8-12/h3-10H,1-2H3
InChIKeyRKVPZNWOHXRXCC-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.95
Rot. Bonds4

About (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate

(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate (PubChem CID 19929720) has the molecular formula C19H14O7 and a molecular weight of 354.31 g/mol. Its IUPAC name is (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate.

Molecular Properties

Compound Name(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
PubChem CID19929720
Molecular FormulaC19H14O7
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Name(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
SMILESCOc1cccc2oc(=O)c(OC(=O)c3ccccc3)c(OC(C)=O)c12
InChIInChI=1S/C19H14O7/c1-11(20)24-16-15-13(23-2)9-6-10-14(15)25-19(22)17(16)26-18(21)12-7-4-3-5-8-12/h3-10H,1-2H3
InChIKeyRKVPZNWOHXRXCC-UHFFFAOYSA-N
XLogP2.95
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate?
The IUPAC name of (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate (CID 19929720) is (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate.
What is the SMILES notation for (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate?
The canonical SMILES for (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate is COc1cccc2oc(=O)c(OC(=O)c3ccccc3)c(OC(C)=O)c12.
What is the InChIKey of (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate?
The InChIKey is RKVPZNWOHXRXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O7/c1-11(20)24-16-15-13(23-2)9-6-10-14(15)25-19(22)17(16)26-18(21)12-7-4-3-5-8-12/h3-10H,1-2H3.
What are the key properties of (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate?
(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate has a molecular weight of 354.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate is sourced from PubChem (CID 19929720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).