1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene

C18H21ClO3 — CID 2899624

IUPAC1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
SMILESCC1=CC(=C(C=C1)OCCCOC2=C(C=CC(=C2)C)Cl)OC
InChIInChI=1S/C18H21ClO3/c1-13-5-7-15(19)17(11-13)22-10-4-9-21-16-8-6-14(2)12-18(16)20-3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyUQLBANUOJDKQTK-UHFFFAOYSA-N
MW320.80 g/mol
LogP5.20
Rot. Bonds7

About 1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene

1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene (PubChem CID 2899624) has the molecular formula C18H21ClO3 and a molecular weight of 320.80 g/mol. Its IUPAC name is 1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene.

Molecular Properties

Compound Name1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
PubChem CID2899624
Molecular FormulaC18H21ClO3
Molecular Weight320.80 g/mol
Exact Mass320.12
IUPAC Name1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
SMILESCC1=CC(=C(C=C1)OCCCOC2=C(C=CC(=C2)C)Cl)OC
InChIInChI=1S/C18H21ClO3/c1-13-5-7-15(19)17(11-13)22-10-4-9-21-16-8-6-14(2)12-18(16)20-3/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyUQLBANUOJDKQTK-UHFFFAOYSA-N
XLogP5.20
TPSA27.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity313

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.80
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Benzyloxy)-2-methoxy-4-(prop-1-en-1-yl)benzene
CID 764139
Benzyl isoeugenol
CID 61046
Isoeugenol benzyl ether
CID 1550886
2-(2-Chloranylphenoxy)-5-Hexyl-Phenol
CID 86302364
2-(2,4-Dichlorophenoxy)-5-methylphenol
CID 22947105
2-(2-Chlorophenoxy)-5-ethyl-4-fluorophenol
CID 126961630
2-(2-Chlorophenoxy)-4-fluoro-5-hexylphenol
CID 126961635
5-Butyl-2-(2,4-dichlorophenoxy)phenol
CID 25023960
2,4-Dichloro-1-[4-(Chloromethyl)-2-Methoxyphenoxy]benzene
CID 23656592
(Z) 4-Chloro-3',5'-trimethoxystilbene
CID 5388770
1-Chloro-2-{2-[2-(2-methoxyphenoxy)ethoxy]ethoxy}benzene
CID 300691
4-{2-[2-(2-Chloro-5-methylphenoxy)ethoxy]ethoxy}-3-methoxybenzaldehyde
CID 2264221

Frequently Asked Questions

What is the IUPAC name of 1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene?
The IUPAC name of 1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene (CID 2899624) is 1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene.
What is the SMILES notation for 1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene?
The canonical SMILES for 1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene is CC1=CC(=C(C=C1)OCCCOC2=C(C=CC(=C2)C)Cl)OC.
What is the InChIKey of 1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene?
The InChIKey is UQLBANUOJDKQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO3/c1-13-5-7-15(19)17(11-13)22-10-4-9-21-16-8-6-14(2)12-18(16)20-3/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of 1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene?
1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene has a molecular weight of 320.80 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene is sourced from PubChem (CID 2899624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).