2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene

C17H18Cl2O2 — CID 63428664

IUPAC2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene
SMILESCCCOc1cccc(C(Cl)c2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C17H18Cl2O2/c1-3-9-21-14-6-4-5-12(10-14)17(19)13-7-8-16(20-2)15(18)11-13/h4-8,10-11,17H,3,9H2,1-2H3
InChIKeyVPUZRRBQTMSLGI-UHFFFAOYSA-N
MW325.24 g/mol
LogP5.47
Rot. Bonds6

About 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene

2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene (PubChem CID 63428664) has the molecular formula C17H18Cl2O2 and a molecular weight of 325.24 g/mol. Its IUPAC name is 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene
PubChem CID63428664
Molecular FormulaC17H18Cl2O2
Molecular Weight325.24 g/mol
Exact Mass324.07
IUPAC Name2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene
SMILESCCCOc1cccc(C(Cl)c2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C17H18Cl2O2/c1-3-9-21-14-6-4-5-12(10-14)17(19)13-7-8-16(20-2)15(18)11-13/h4-8,10-11,17H,3,9H2,1-2H3
InChIKeyVPUZRRBQTMSLGI-UHFFFAOYSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.24
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene
CID 63431622
N-[(3-chloro-4-methoxyphenyl)methyl]-3-propoxyaniline
CID 65022702
1-[1-chloro-2-(2-methoxyphenyl)ethyl]-3-propoxybenzene
CID 63543351
N-(3-chloro-4-methoxyphenyl)-3-propoxybenzamide
CID 4960108
1,3-dichloro-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 55198869
2-chloro-4-[chloro-(4-methylphenyl)methyl]-1-methoxybenzene
CID 55198679
(2-methoxyphenyl)-(3-propoxyphenyl)methanol
CID 63894602
1-(4-chlorophenyl)-N-methyl-1-(3-propoxyphenyl)methanamine
CID 62919848
1-(3-chloro-4-methylphenyl)-N-methyl-1-(3-propoxyphenyl)methanamine
CID 107561661
1,2-dichloro-3-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 63428742
(3-propoxyphenyl)-(4-propylphenyl)methanol
CID 62919013
1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 107980802

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene?
The IUPAC name of 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene (CID 63428664) is 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene.
What is the SMILES notation for 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene?
The canonical SMILES for 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene is CCCOc1cccc(C(Cl)c2ccc(OC)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene?
The InChIKey is VPUZRRBQTMSLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O2/c1-3-9-21-14-6-4-5-12(10-14)17(19)13-7-8-16(20-2)15(18)11-13/h4-8,10-11,17H,3,9H2,1-2H3.
What are the key properties of 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene?
2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene has a molecular weight of 325.24 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene is sourced from PubChem (CID 63428664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).