acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate

C24H24Cl2O4 — CID 174824248

IUPACacetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate
SMILESC=COC(C)=O.CC(=O)O.Clc1cccc(-c2ccccc2)c1Cl.c1ccccc1
InChIInChI=1S/C12H8Cl2.C6H6.C4H6O2.C2H4O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-2-4-6-5-3-1;1-3-6-4(2)5;1-2(3)4/h1-8H;1-6H;3H,1H2,2H3;1H3,(H,3,4)
InChIKeyZQHIKCGSXKYQQN-UHFFFAOYSA-N
MW447.36 g/mol
LogP7.13
Rot. Bonds2

About acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate

acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate (PubChem CID 174824248) has the molecular formula C24H24Cl2O4 and a molecular weight of 447.36 g/mol. Its IUPAC name is acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate.

Molecular Properties

Compound Nameacetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate
PubChem CID174824248
Molecular FormulaC24H24Cl2O4
Molecular Weight447.36 g/mol
Exact Mass446.11
IUPAC Nameacetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate
SMILESC=COC(C)=O.CC(=O)O.Clc1cccc(-c2ccccc2)c1Cl.c1ccccc1
InChIInChI=1S/C12H8Cl2.C6H6.C4H6O2.C2H4O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-2-4-6-5-3-1;1-3-6-4(2)5;1-2(3)4/h1-8H;1-6H;3H,1H2,2H3;1H3,(H,3,4)
InChIKeyZQHIKCGSXKYQQN-UHFFFAOYSA-N
XLogP7.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate?
The IUPAC name of acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate (CID 174824248) is acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate.
What is the SMILES notation for acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate?
The canonical SMILES for acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate is C=COC(C)=O.CC(=O)O.Clc1cccc(-c2ccccc2)c1Cl.c1ccccc1.
What is the InChIKey of acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate?
The InChIKey is ZQHIKCGSXKYQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2.C6H6.C4H6O2.C2H4O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-2-4-6-5-3-1;1-3-6-4(2)5;1-2(3)4/h1-8H;1-6H;3H,1H2,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate?
acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate has a molecular weight of 447.36 g/mol, XLogP of 7.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate is sourced from PubChem (CID 174824248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).