4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one

C16H11ClO3 — CID 10424132

IUPAC4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one
SMILESC=C1C(=O)Oc2ccccc2C1C1C=CC=C(Cl)C1=O
InChIInChI=1S/C16H11ClO3/c1-9-14(11-6-4-7-12(17)15(11)18)10-5-2-3-8-13(10)20-16(9)19/h2-8,11,14H,1H2
InChIKeyGKLGKMYFHXOJGO-UHFFFAOYSA-N
MW286.71 g/mol
LogP3.12
Rot. Bonds1

About 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one

4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one (PubChem CID 10424132) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one.

Molecular Properties

Compound Name4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one
PubChem CID10424132
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one
SMILESC=C1C(=O)Oc2ccccc2C1C1C=CC=C(Cl)C1=O
InChIInChI=1S/C16H11ClO3/c1-9-14(11-6-4-7-12(17)15(11)18)10-5-2-3-8-13(10)20-16(9)19/h2-8,11,14H,1H2
InChIKeyGKLGKMYFHXOJGO-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-methylidene-4H-chromen-2-one
CID 21477201
1-methylidene-3a,8b-dihydrofuro[2,3-b][1]benzofuran-2-one
CID 10702758
8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11-pentaen-14-one
CID 57219649
4-(2,2,2-trifluoroacetyl)-4H-chromene-2,3-dione
CID 169097523
(4S)-3-methylidene-4-[2-(4-methylphenyl)-2-oxoethyl]-4H-chromen-2-one
CID 135027642
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one
CID 70420478
(1S,8R)-13-methylidenetricyclo[6.4.1.02,7]trideca-2,4,6,9,11-pentaene
CID 95564771
3,4-diamino-3,4-dihydrochromen-2-one
CID 86031829
1-aminooxy-4a,9a-dihydroanthracene-9,10-dione
CID 163860417
2-(7-chloro-1,9b-dihydrodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 163847764

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one?
The IUPAC name of 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one (CID 10424132) is 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one.
What is the SMILES notation for 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one?
The canonical SMILES for 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one is C=C1C(=O)Oc2ccccc2C1C1C=CC=C(Cl)C1=O.
What is the InChIKey of 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one?
The InChIKey is GKLGKMYFHXOJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c1-9-14(11-6-4-7-12(17)15(11)18)10-5-2-3-8-13(10)20-16(9)19/h2-8,11,14H,1H2.
What are the key properties of 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one?
4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one has a molecular weight of 286.71 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-oxocyclohexa-2,4-dien-1-yl)-3-methylidene-4H-chromen-2-one is sourced from PubChem (CID 10424132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).