6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one

C21H25ClO3 — CID 3338256

IUPAC6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC=C(C)CCC=C(C)C)c(Cl)cc12
InChIInChI=1S/C21H25ClO3/c1-5-16-11-21(23)25-19-13-20(18(22)12-17(16)19)24-10-9-15(4)8-6-7-14(2)3/h7,9,11-13H,5-6,8,10H2,1-4H3
InChIKeyPQECBVKUBWAOII-UHFFFAOYSA-N
MW360.88 g/mol
LogP6.08
Rot. Bonds7

About 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one

6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one (PubChem CID 3338256) has the molecular formula C21H25ClO3 and a molecular weight of 360.88 g/mol. Its IUPAC name is 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one
PubChem CID3338256
Molecular FormulaC21H25ClO3
Molecular Weight360.88 g/mol
Exact Mass360.15
IUPAC Name6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC=C(C)CCC=C(C)C)c(Cl)cc12
InChIInChI=1S/C21H25ClO3/c1-5-16-11-21(23)25-19-13-20(18(22)12-17(16)19)24-10-9-15(4)8-6-7-14(2)3/h7,9,11-13H,5-6,8,10H2,1-4H3
InChIKeyPQECBVKUBWAOII-UHFFFAOYSA-N
XLogP6.08
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.88
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 23963113
2-(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy-N-(4-methylphenyl)acetamide
CID 2207766
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 705658
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,7-dihydroxyxanthen-9-one
CID 122362406
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(4-fluorophenyl)chromen-2-one
CID 154699172

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one?
The IUPAC name of 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one (CID 3338256) is 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one.
What is the SMILES notation for 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one?
The canonical SMILES for 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OCC=C(C)CCC=C(C)C)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one?
The InChIKey is PQECBVKUBWAOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO3/c1-5-16-11-21(23)25-19-13-20(18(22)12-17(16)19)24-10-9-15(4)8-6-7-14(2)3/h7,9,11-13H,5-6,8,10H2,1-4H3.
What are the key properties of 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one?
6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one has a molecular weight of 360.88 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3,7-dimethylocta-2,6-dienoxy)-4-ethylchromen-2-one is sourced from PubChem (CID 3338256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).