2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid

C18H13ClO7 — CID 3826467

IUPAC2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1
InChIInChI=1S/C18H13ClO7/c1-18(2)25-16(22)12(17(23)26-18)8-10-4-6-14(24-10)9-3-5-13(19)11(7-9)15(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyKKYNHDQGFRBQTE-UHFFFAOYSA-N
MW376.75 g/mol
LogP3.52
Rot. Bonds3

About 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 3826467) has the molecular formula C18H13ClO7 and a molecular weight of 376.75 g/mol. Its IUPAC name is 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID3826467
Molecular FormulaC18H13ClO7
Molecular Weight376.75 g/mol
Exact Mass376.03
IUPAC Name2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1
InChIInChI=1S/C18H13ClO7/c1-18(2)25-16(22)12(17(23)26-18)8-10-4-6-14(24-10)9-3-5-13(19)11(7-9)15(20)21/h3-8H,1-2H3,(H,20,21)
InChIKeyKKYNHDQGFRBQTE-UHFFFAOYSA-N
XLogP3.52
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.75
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 3826467) is 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid is CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)O1.
What is the InChIKey of 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is KKYNHDQGFRBQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO7/c1-18(2)25-16(22)12(17(23)26-18)8-10-4-6-14(24-10)9-3-5-13(19)11(7-9)15(20)21/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 376.75 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3826467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).