pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate

C17H17ClO6 — CID 142357849

IUPACpentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(Cl)cc2c1
InChIInChI=1S/C17H17ClO6/c1-2-3-4-5-24-17(23)10-6-9-7-11(18)14(20)16(22)13(9)15(21)12(19)8-10/h6-8,20,22H,2-5H2,1H3,(H,19,21)
InChIKeyFHDBQVATGIDTSH-UHFFFAOYSA-N
MW352.77 g/mol
LogP3.32
Rot. Bonds5

About pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate

pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate (PubChem CID 142357849) has the molecular formula C17H17ClO6 and a molecular weight of 352.77 g/mol. Its IUPAC name is pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namepentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
PubChem CID142357849
Molecular FormulaC17H17ClO6
Molecular Weight352.77 g/mol
Exact Mass352.07
IUPAC Namepentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
SMILESCCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(Cl)cc2c1
InChIInChI=1S/C17H17ClO6/c1-2-3-4-5-24-17(23)10-6-9-7-11(18)14(20)16(22)13(9)15(21)12(19)8-10/h6-8,20,22H,2-5H2,1H3,(H,19,21)
InChIKeyFHDBQVATGIDTSH-UHFFFAOYSA-N
XLogP3.32
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
decyl 3,4-dihydroxybenzoate
CID 10063047
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
octadecyl 2,3,5-trichloro-6-hydroxybenzoate
CID 19774826
hexadecyl 3,5-dibutyl-4-hydroxybenzoate
CID 70821873

Frequently Asked Questions

What is the IUPAC name of pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate (CID 142357849) is pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate is CCCCCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(Cl)cc2c1.
What is the InChIKey of pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is FHDBQVATGIDTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO6/c1-2-3-4-5-24-17(23)10-6-9-7-11(18)14(20)16(22)13(9)15(21)12(19)8-10/h6-8,20,22H,2-5H2,1H3,(H,19,21).
What are the key properties of pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 352.77 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-chloro-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 142357849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).