1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione

C23H18Cl2O4 — CID 23590494

IUPAC1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione
SMILESCC(=O)C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C23H18Cl2O4/c1-15(26)22(27)18-9-6-12-21(28-13-16-7-2-4-10-19(16)24)23(18)29-14-17-8-3-5-11-20(17)25/h2-12H,13-14H2,1H3
InChIKeyNGNNBIAJJYDBKU-UHFFFAOYSA-N
MW429.30 g/mol
LogP5.92
Rot. Bonds8

About 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione

1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione (PubChem CID 23590494) has the molecular formula C23H18Cl2O4 and a molecular weight of 429.30 g/mol. Its IUPAC name is 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione.

Molecular Properties

Compound Name1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione
PubChem CID23590494
Molecular FormulaC23H18Cl2O4
Molecular Weight429.30 g/mol
Exact Mass428.06
IUPAC Name1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione
SMILESCC(=O)C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C23H18Cl2O4/c1-15(26)22(27)18-9-6-12-21(28-13-16-7-2-4-10-19(16)24)23(18)29-14-17-8-3-5-11-20(17)25/h2-12H,13-14H2,1H3
InChIKeyNGNNBIAJJYDBKU-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[2,3-bis[(2-chlorophenyl)methoxy]phenyl]methanol
CID 23590539
1-[2-[(2-chlorophenyl)methoxy]phenyl]propan-1-one
CID 29287743
2-[(2-chlorophenyl)methoxy]-N,N-diethylbenzamide
CID 13073609
2-[(2-chlorophenyl)methoxy]-6-methoxybenzoic acid
CID 170873582
[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methanol
CID 4736676
(2-methoxyphenyl) 2-[(2-chlorophenyl)methoxy]benzoate
CID 2392110
(2-methylphenyl) 2-[(2-chlorophenyl)methoxy]benzoate
CID 2457678
2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-(2-methylpropanoylamino)acetic acid
CID 22258155
1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene
CID 23590504
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
2-[(2-chlorophenyl)methoxy]-N'-(2-fluorobenzoyl)benzohydrazide
CID 26901785
1-[2-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]ethanone
CID 60628001

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione?
The IUPAC name of 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione (CID 23590494) is 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione.
What is the SMILES notation for 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione?
The canonical SMILES for 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione is CC(=O)C(=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl.
What is the InChIKey of 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione?
The InChIKey is NGNNBIAJJYDBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2O4/c1-15(26)22(27)18-9-6-12-21(28-13-16-7-2-4-10-19(16)24)23(18)29-14-17-8-3-5-11-20(17)25/h2-12H,13-14H2,1H3.
What are the key properties of 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione?
1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione has a molecular weight of 429.30 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione is sourced from PubChem (CID 23590494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).