methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate

C23H10Cl4O3 — CID 167483832

IUPACmethyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c3c(Cl)ccc4ccc(Cl)c(c5c(Cl)cc(C=O)c1c52)c43
InChIInChI=1S/C23H10Cl4O3/c1-30-23(29)11-7-15(27)21-19-13(25)5-3-9-2-4-12(24)18(17(9)19)20-14(26)6-10(8-28)16(11)22(20)21/h2-8H,1H3
InChIKeyLWJWWKRLJNJCIV-UHFFFAOYSA-N
MW476.14 g/mol
LogP7.95
Rot. Bonds2

About methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate

methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate (PubChem CID 167483832) has the molecular formula C23H10Cl4O3 and a molecular weight of 476.14 g/mol. Its IUPAC name is methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate
PubChem CID167483832
Molecular FormulaC23H10Cl4O3
Molecular Weight476.14 g/mol
Exact Mass473.94
IUPAC Namemethyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c3c(Cl)ccc4ccc(Cl)c(c5c(Cl)cc(C=O)c1c52)c43
InChIInChI=1S/C23H10Cl4O3/c1-30-23(29)11-7-15(27)21-19-13(25)5-3-9-2-4-12(24)18(17(9)19)20-14(26)6-10(8-28)16(11)22(20)21/h2-8H,1H3
InChIKeyLWJWWKRLJNJCIV-UHFFFAOYSA-N
XLogP7.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.14
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate?
The IUPAC name of methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate (CID 167483832) is methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate.
What is the SMILES notation for methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate?
The canonical SMILES for methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate is COC(=O)c1cc(Cl)c2c3c(Cl)ccc4ccc(Cl)c(c5c(Cl)cc(C=O)c1c52)c43.
What is the InChIKey of methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate?
The InChIKey is LWJWWKRLJNJCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10Cl4O3/c1-30-23(29)11-7-15(27)21-19-13(25)5-3-9-2-4-12(24)18(17(9)19)20-14(26)6-10(8-28)16(11)22(20)21/h2-8H,1H3.
What are the key properties of methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate?
methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate has a molecular weight of 476.14 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6,7,12-tetrachloro-4-formylperylene-3-carboxylate is sourced from PubChem (CID 167483832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).