tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate

C18H15ClO8 — CID 1097613

IUPACtetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c(C(=O)OC)c(Cl)cc(C(=O)OC)c12
InChIInChI=1S/C18H15ClO8/c1-24-15(20)8-5-6-9(16(21)25-2)13-12(8)10(17(22)26-3)7-11(19)14(13)18(23)27-4/h5-7H,1-4H3
InChIKeyKZZQHBQCVOWSTC-UHFFFAOYSA-N
MW394.76 g/mol
LogP2.64
Rot. Bonds4

About tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate

tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate (PubChem CID 1097613) has the molecular formula C18H15ClO8 and a molecular weight of 394.76 g/mol. Its IUPAC name is tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate
PubChem CID1097613
Molecular FormulaC18H15ClO8
Molecular Weight394.76 g/mol
Exact Mass394.05
IUPAC Nametetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c2c(C(=O)OC)c(Cl)cc(C(=O)OC)c12
InChIInChI=1S/C18H15ClO8/c1-24-15(20)8-5-6-9(16(21)25-2)13-12(8)10(17(22)26-3)7-11(19)14(13)18(23)27-4/h5-7H,1-4H3
InChIKeyKZZQHBQCVOWSTC-UHFFFAOYSA-N
XLogP2.64
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate?
The IUPAC name of tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate (CID 1097613) is tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate.
What is the SMILES notation for tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate?
The canonical SMILES for tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate is COC(=O)c1ccc(C(=O)OC)c2c(C(=O)OC)c(Cl)cc(C(=O)OC)c12.
What is the InChIKey of tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate?
The InChIKey is KZZQHBQCVOWSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO8/c1-24-15(20)8-5-6-9(16(21)25-2)13-12(8)10(17(22)26-3)7-11(19)14(13)18(23)27-4/h5-7H,1-4H3.
What are the key properties of tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate?
tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 394.76 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 2-chloronaphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 1097613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).