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

C23H22O6 — CID 19929257

IUPAC[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
SMILESCC/C=C/CCOc1c(OC(=O)c2ccccc2)c(=O)oc2c(OC)cccc12
InChIInChI=1S/C23H22O6/c1-3-4-5-9-15-27-20-17-13-10-14-18(26-2)19(17)28-23(25)21(20)29-22(24)16-11-7-6-8-12-16/h4-8,10-14H,3,9,15H2,1-2H3/b5-4+
InChIKeyPMOFVFVEICGTIX-SNAWJCMRSA-N
MW394.42 g/mol
LogP4.76
Rot. Bonds8

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

[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate (PubChem CID 19929257) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is [4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate.

Molecular Properties

Compound Name[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
PubChem CID19929257
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
SMILESCC/C=C/CCOc1c(OC(=O)c2ccccc2)c(=O)oc2c(OC)cccc12
InChIInChI=1S/C23H22O6/c1-3-4-5-9-15-27-20-17-13-10-14-18(26-2)19(17)28-23(25)21(20)29-22(24)16-11-7-6-8-12-16/h4-8,10-14H,3,9,15H2,1-2H3/b5-4+
InChIKeyPMOFVFVEICGTIX-SNAWJCMRSA-N
XLogP4.76
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
CID 54569514
3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
CID 19929249
[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
CID 54188126
[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
3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
CID 54540285
(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929557
[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19929068
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300
3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54690523

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate?
The IUPAC name of [4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate (CID 19929257) is [4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate.
What is the SMILES notation for [4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate?
The canonical SMILES for [4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate is CC/C=C/CCOc1c(OC(=O)c2ccccc2)c(=O)oc2c(OC)cccc12.
What is the InChIKey of [4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate?
The InChIKey is PMOFVFVEICGTIX-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H22O6/c1-3-4-5-9-15-27-20-17-13-10-14-18(26-2)19(17)28-23(25)21(20)29-22(24)16-11-7-6-8-12-16/h4-8,10-14H,3,9,15H2,1-2H3/b5-4+.
What are the key properties of [4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate?
[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate has a molecular weight of 394.42 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate is sourced from PubChem (CID 19929257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).