3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene

C14H12Cl2O — CID 175927011

IUPAC3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene
SMILESCOc1c(CCl)ccc(-c2ccccc2)c1Cl
InChIInChI=1S/C14H12Cl2O/c1-17-14-11(9-15)7-8-12(13(14)16)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyVTYYPNJNAWKXRF-UHFFFAOYSA-N
MW267.16 g/mol
LogP4.75
Rot. Bonds3

About 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene

3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene (PubChem CID 175927011) has the molecular formula C14H12Cl2O and a molecular weight of 267.16 g/mol. Its IUPAC name is 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene.

Molecular Properties

Compound Name3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene
PubChem CID175927011
Molecular FormulaC14H12Cl2O
Molecular Weight267.16 g/mol
Exact Mass266.03
IUPAC Name3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene
SMILESCOc1c(CCl)ccc(-c2ccccc2)c1Cl
InChIInChI=1S/C14H12Cl2O/c1-17-14-11(9-15)7-8-12(13(14)16)10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyVTYYPNJNAWKXRF-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene?
The IUPAC name of 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene (CID 175927011) is 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene.
What is the SMILES notation for 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene?
The canonical SMILES for 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene is COc1c(CCl)ccc(-c2ccccc2)c1Cl.
What is the InChIKey of 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene?
The InChIKey is VTYYPNJNAWKXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O/c1-17-14-11(9-15)7-8-12(13(14)16)10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene?
3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene has a molecular weight of 267.16 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(chloromethyl)-2-methoxy-4-phenylbenzene is sourced from PubChem (CID 175927011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).