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

C24H22O7 — CID 19929730

IUPAC[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
SMILESCC/C=C/CCOc1c(OC(=O)c2ccccc2)c2cccc(OC(C)=O)c2oc1=O
InChIInChI=1S/C24H22O7/c1-3-4-5-9-15-28-22-21(31-23(26)17-11-7-6-8-12-17)18-13-10-14-19(29-16(2)25)20(18)30-24(22)27/h4-8,10-14H,3,9,15H2,1-2H3/b5-4+
InChIKeyHKGWDNQAOGPNDA-SNAWJCMRSA-N
MW422.43 g/mol
LogP4.67
Rot. Bonds8

About [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate

[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate (PubChem CID 19929730) has the molecular formula C24H22O7 and a molecular weight of 422.43 g/mol. Its IUPAC name is [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate.

Molecular Properties

Compound Name[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
PubChem CID19929730
Molecular FormulaC24H22O7
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
SMILESCC/C=C/CCOc1c(OC(=O)c2ccccc2)c2cccc(OC(C)=O)c2oc1=O
InChIInChI=1S/C24H22O7/c1-3-4-5-9-15-28-22-21(31-23(26)17-11-7-6-8-12-17)18-13-10-14-19(29-16(2)25)20(18)30-24(22)27/h4-8,10-14H,3,9,15H2,1-2H3/b5-4+
InChIKeyHKGWDNQAOGPNDA-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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
CID 19929257
[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
CID 54188126
[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
CID 54569514
(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929557
[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate
CID 19929032
(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
CID 19929915
[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19928955
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300
3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
CID 19929249
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364
3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
CID 54540285
(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
CID 54365288

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate?
The IUPAC name of [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate (CID 19929730) is [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate.
What is the SMILES notation for [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate?
The canonical SMILES for [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate is CC/C=C/CCOc1c(OC(=O)c2ccccc2)c2cccc(OC(C)=O)c2oc1=O.
What is the InChIKey of [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate?
The InChIKey is HKGWDNQAOGPNDA-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H22O7/c1-3-4-5-9-15-28-22-21(31-23(26)17-11-7-6-8-12-17)18-13-10-14-19(29-16(2)25)20(18)30-24(22)27/h4-8,10-14H,3,9,15H2,1-2H3/b5-4+.
What are the key properties of [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate?
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-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 [8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate is sourced from PubChem (CID 19929730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).