4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride

C32H22Cl4N2O4 — CID 88796904

IUPAC4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride
SMILESCCc1cc2nc(-c3ccc(C(=O)Cl)cc3)oc2cc1CC.O=C(Cl)c1ccc(-c2nc3cc(Cl)c(Cl)cc3o2)cc1
InChIInChI=1S/C18H16ClNO2.C14H6Cl3NO2/c1-3-11-9-15-16(10-12(11)4-2)22-18(20-15)14-7-5-13(6-8-14)17(19)21;15-9-5-11-12(6-10(9)16)20-14(18-11)8-3-1-7(2-4-8)13(17)19/h5-10H,3-4H2,1-2H3;1-6H
InChIKeyOSYULCYRFXKLLC-UHFFFAOYSA-N
MW640.35 g/mol
LogP10.18
Rot. Bonds6

About 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride

4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride (PubChem CID 88796904) has the molecular formula C32H22Cl4N2O4 and a molecular weight of 640.35 g/mol. Its IUPAC name is 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride
PubChem CID88796904
Molecular FormulaC32H22Cl4N2O4
Molecular Weight640.35 g/mol
Exact Mass638.03
IUPAC Name4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride
SMILESCCc1cc2nc(-c3ccc(C(=O)Cl)cc3)oc2cc1CC.O=C(Cl)c1ccc(-c2nc3cc(Cl)c(Cl)cc3o2)cc1
InChIInChI=1S/C18H16ClNO2.C14H6Cl3NO2/c1-3-11-9-15-16(10-12(11)4-2)22-18(20-15)14-7-5-13(6-8-14)17(19)21;15-9-5-11-12(6-10(9)16)20-14(18-11)8-3-1-7(2-4-8)13(17)19/h5-10H,3-4H2,1-2H3;1-6H
InChIKeyOSYULCYRFXKLLC-UHFFFAOYSA-N
XLogP10.18
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.35
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride?
The IUPAC name of 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride (CID 88796904) is 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride.
What is the SMILES notation for 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride?
The canonical SMILES for 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride is CCc1cc2nc(-c3ccc(C(=O)Cl)cc3)oc2cc1CC.O=C(Cl)c1ccc(-c2nc3cc(Cl)c(Cl)cc3o2)cc1.
What is the InChIKey of 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride?
The InChIKey is OSYULCYRFXKLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2.C14H6Cl3NO2/c1-3-11-9-15-16(10-12(11)4-2)22-18(20-15)14-7-5-13(6-8-14)17(19)21;15-9-5-11-12(6-10(9)16)20-14(18-11)8-3-1-7(2-4-8)13(17)19/h5-10H,3-4H2,1-2H3;1-6H.
What are the key properties of 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride?
4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride has a molecular weight of 640.35 g/mol, XLogP of 10.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1,3-benzoxazol-2-yl)benzoyl chloride;4-(5,6-diethyl-1,3-benzoxazol-2-yl)benzoyl chloride is sourced from PubChem (CID 88796904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).