benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol

C47H40Cl6O8 — CID 170852102

IUPACbenzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(O)cc1.O=C(Cl)Cl.O=C(Cl)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C15H16O2.C15H16O.2C8H4Cl2O2.CCl2O/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;9-7(11)5-1-2-6(4-3-5)8(10)12;9-7(11)5-2-1-3-6(4-5)8(10)12;2-1(3)4/h3-10,16-17H,1-2H3;3-11,16H,1-2H3;2*1-4H;
InChIKeyYEYFPIPHURPTMM-UHFFFAOYSA-N
MW945.55 g/mol
LogP13.61
Rot. Bonds8

About benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol

benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol (PubChem CID 170852102) has the molecular formula C47H40Cl6O8 and a molecular weight of 945.55 g/mol. Its IUPAC name is benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Namebenzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol
PubChem CID170852102
Molecular FormulaC47H40Cl6O8
Molecular Weight945.55 g/mol
Exact Mass942.09
IUPAC Namebenzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(O)cc1.O=C(Cl)Cl.O=C(Cl)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C15H16O2.C15H16O.2C8H4Cl2O2.CCl2O/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;9-7(11)5-1-2-6(4-3-5)8(10)12;9-7(11)5-2-1-3-6(4-5)8(10)12;2-1(3)4/h3-10,16-17H,1-2H3;3-11,16H,1-2H3;2*1-4H;
InChIKeyYEYFPIPHURPTMM-UHFFFAOYSA-N
XLogP13.61
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.55
LogP ≤ 513.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol?
The IUPAC name of benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol (CID 170852102) is benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.CC(C)(c1ccccc1)c1ccc(O)cc1.O=C(Cl)Cl.O=C(Cl)c1ccc(C(=O)Cl)cc1.O=C(Cl)c1cccc(C(=O)Cl)c1.
What is the InChIKey of benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol?
The InChIKey is YEYFPIPHURPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2.C15H16O.2C8H4Cl2O2.CCl2O/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13;9-7(11)5-1-2-6(4-3-5)8(10)12;9-7(11)5-2-1-3-6(4-5)8(10)12;2-1(3)4/h3-10,16-17H,1-2H3;3-11,16H,1-2H3;2*1-4H;.
What are the key properties of benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol?
benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol has a molecular weight of 945.55 g/mol, XLogP of 13.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarbonyl chloride;benzene-1,4-dicarbonyl chloride;carbonyl dichloride;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 170852102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).