CID 134949102

C20H13BCl2O2 — CID 134949102

IUPAC—
SMILES[B][C@@H](C(=O)Oc1c(Cl)cccc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H13BCl2O2/c21-18(20(24)25-19-16(22)7-4-8-17(19)23)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12,18H/t18-/m1/s1
InChIKeyFCJKFYQYDMLDKS-GOSISDBHSA-N
MW367.04 g/mol
LogP5.48
Rot. Bonds4

About CID 134949102

CID 134949102 (PubChem CID 134949102) has the molecular formula C20H13BCl2O2 and a molecular weight of 367.04 g/mol.

Molecular Properties

Compound NameCID 134949102
PubChem CID134949102
Molecular FormulaC20H13BCl2O2
Molecular Weight367.04 g/mol
Exact Mass366.04
IUPAC Name—
SMILES[B][C@@H](C(=O)Oc1c(Cl)cccc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H13BCl2O2/c21-18(20(24)25-19-16(22)7-4-8-17(19)23)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12,18H/t18-/m1/s1
InChIKeyFCJKFYQYDMLDKS-GOSISDBHSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.04
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134949102?
The IUPAC name of CID 134949102 (CID 134949102) is not available.
What is the SMILES notation for CID 134949102?
The canonical SMILES for CID 134949102 is [B][C@@H](C(=O)Oc1c(Cl)cccc1Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 134949102?
The InChIKey is FCJKFYQYDMLDKS-GOSISDBHSA-N. The full InChI is InChI=1S/C20H13BCl2O2/c21-18(20(24)25-19-16(22)7-4-8-17(19)23)15-11-9-14(10-12-15)13-5-2-1-3-6-13/h1-12,18H/t18-/m1/s1.
What are the key properties of CID 134949102?
CID 134949102 has a molecular weight of 367.04 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134949102 is sourced from PubChem (CID 134949102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).