CID 57455647

C14H12BCl2O4 — CID 57455647

IUPAC—
SMILESCOc1cccc(Cl)c1O[B]Oc1c(Cl)cccc1OC
InChIInChI=1S/C14H12BCl2O4/c1-18-11-7-3-5-9(16)13(11)20-15-21-14-10(17)6-4-8-12(14)19-2/h3-8H,1-2H3
InChIKeyKQEGLOJZGWTUCG-UHFFFAOYSA-N
MW325.96 g/mol
LogP4.00
Rot. Bonds6

About CID 57455647

CID 57455647 (PubChem CID 57455647) has the molecular formula C14H12BCl2O4 and a molecular weight of 325.96 g/mol.

Molecular Properties

Compound NameCID 57455647
PubChem CID57455647
Molecular FormulaC14H12BCl2O4
Molecular Weight325.96 g/mol
Exact Mass325.02
IUPAC Name—
SMILESCOc1cccc(Cl)c1O[B]Oc1c(Cl)cccc1OC
InChIInChI=1S/C14H12BCl2O4/c1-18-11-7-3-5-9(16)13(11)20-15-21-14-10(17)6-4-8-12(14)19-2/h3-8H,1-2H3
InChIKeyKQEGLOJZGWTUCG-UHFFFAOYSA-N
XLogP4.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.96
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-3-(2,6-dimethoxyphenoxy)benzene
CID 173291827
(2-chloro-6-methoxyphenoxy)boronic acid
CID 142775747
CID 66584049
CID 66584049
1-chloro-2-methoxybenzene
CID 13011
1,3-dichloro-2-(2,3-dimethoxyphenyl)benzene
CID 16755069
(2-chloro-6-methoxyphenyl) propanoate
CID 67392608
2-chloro-6-methoxybenzenethiol
CID 91874124
1-chloro-4-methoxynaphthalene
CID 606038
2-[2-(2-chlorophenoxy)ethoxy]-1,3-dimethoxybenzene
CID 2283961
1-chloro-9-methoxyphenanthrene
CID 174558891
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
1-chloro-2-fluoro-3-methoxybenzene;methane
CID 142301090

Frequently Asked Questions

What is the IUPAC name of CID 57455647?
The IUPAC name of CID 57455647 (CID 57455647) is not available.
What is the SMILES notation for CID 57455647?
The canonical SMILES for CID 57455647 is COc1cccc(Cl)c1O[B]Oc1c(Cl)cccc1OC.
What is the InChIKey of CID 57455647?
The InChIKey is KQEGLOJZGWTUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BCl2O4/c1-18-11-7-3-5-9(16)13(11)20-15-21-14-10(17)6-4-8-12(14)19-2/h3-8H,1-2H3.
What are the key properties of CID 57455647?
CID 57455647 has a molecular weight of 325.96 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57455647 is sourced from PubChem (CID 57455647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).