2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione

C16H15ClO5 — CID 11759094

IUPAC2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione
SMILESCCCCCC(=O)c1c(O)cc2c(c1O)C(=O)C(Cl)=CC2=O
InChIInChI=1S/C16H15ClO5/c1-2-3-4-5-10(18)14-12(20)6-8-11(19)7-9(17)15(21)13(8)16(14)22/h6-7,20,22H,2-5H2,1H3
InChIKeyZIXDUIWGIUXKTJ-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.36
Rot. Bonds5

About 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione

2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione (PubChem CID 11759094) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione
PubChem CID11759094
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione
SMILESCCCCCC(=O)c1c(O)cc2c(c1O)C(=O)C(Cl)=CC2=O
InChIInChI=1S/C16H15ClO5/c1-2-3-4-5-10(18)14-12(20)6-8-11(19)7-9(17)15(21)13(8)16(14)22/h6-7,20,22H,2-5H2,1H3
InChIKeyZIXDUIWGIUXKTJ-UHFFFAOYSA-N
XLogP3.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
7-hexanoyl-4,5,6,8-tetrahydroxynaphthalene-1,2-dione
CID 162949685
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(3,5-dichloro-2-hydroxyphenyl)octan-1-one
CID 21284637
3-hexanoyl-4-hydroxy-6-methylpyran-2-one
CID 54721834
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
6-heptyl-4-hydroxy-3-octanoylpyran-2-one
CID 54678949
2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione?
The IUPAC name of 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione (CID 11759094) is 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione is CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)C(Cl)=CC2=O.
What is the InChIKey of 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione?
The InChIKey is ZIXDUIWGIUXKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-2-3-4-5-10(18)14-12(20)6-8-11(19)7-9(17)15(21)13(8)16(14)22/h6-7,20,22H,2-5H2,1H3.
What are the key properties of 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione?
2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione has a molecular weight of 322.74 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-hexanoyl-6,8-dihydroxynaphthalene-1,4-dione is sourced from PubChem (CID 11759094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).