[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate

C24H22O7 — CID 19929300

IUPAC[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
SMILESCC/C=C/CCOc1ccc2c(OC(C)=O)c(OC(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C24H22O7/c1-3-4-5-9-14-28-18-12-13-19-20(15-18)30-24(27)22(21(19)29-16(2)25)31-23(26)17-10-7-6-8-11-17/h4-8,10-13,15H,3,9,14H2,1-2H3/b5-4+
InChIKeyRGZWLKMNMRGMGT-SNAWJCMRSA-N
MW422.43 g/mol
LogP4.67
Rot. Bonds8

About [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate

[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate (PubChem CID 19929300) has the molecular formula C24H22O7 and a molecular weight of 422.43 g/mol. Its IUPAC name is [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate.

Molecular Properties

Compound Name[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
PubChem CID19929300
Molecular FormulaC24H22O7
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
SMILESCC/C=C/CCOc1ccc2c(OC(C)=O)c(OC(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C24H22O7/c1-3-4-5-9-14-28-18-12-13-19-20(15-18)30-24(27)22(21(19)29-16(2)25)31-23(26)17-10-7-6-8-11-17/h4-8,10-13,15H,3,9,14H2,1-2H3/b5-4+
InChIKeyRGZWLKMNMRGMGT-SNAWJCMRSA-N
XLogP4.67
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929412
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
[4-[(E)-hex-3-enoxy]-2-oxo-7-propan-2-yloxychromen-3-yl] acetate
CID 19929467
[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
CID 19928833
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216
(7-decoxy-2-oxo-3-propan-2-yloxychromen-4-yl) benzoate
CID 19929041
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate?
The IUPAC name of [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate (CID 19929300) is [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate.
What is the SMILES notation for [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate?
The canonical SMILES for [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate is CC/C=C/CCOc1ccc2c(OC(C)=O)c(OC(=O)c3ccccc3)c(=O)oc2c1.
What is the InChIKey of [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate?
The InChIKey is RGZWLKMNMRGMGT-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H22O7/c1-3-4-5-9-14-28-18-12-13-19-20(15-18)30-24(27)22(21(19)29-16(2)25)31-23(26)17-10-7-6-8-11-17/h4-8,10-13,15H,3,9,14H2,1-2H3/b5-4+.
What are the key properties of [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate?
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate has a molecular weight of 422.43 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate is sourced from PubChem (CID 19929300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).