1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene

C20H23ClO3 — CID 2284434

IUPAC1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene
SMILESC=CCc1ccc(OCCCOc2ccc(Cl)cc2C)c(OC)c1
InChIInChI=1S/C20H23ClO3/c1-4-6-16-7-9-19(20(14-16)22-3)24-12-5-11-23-18-10-8-17(21)13-15(18)2/h4,7-10,13-14H,1,5-6,11-12H2,2-3H3
InChIKeyYSPLJFZXGGUCAN-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.23
Rot. Bonds9

About 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene

1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene (PubChem CID 2284434) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene.

Molecular Properties

Compound Name1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene
PubChem CID2284434
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene
SMILESC=CCc1ccc(OCCCOc2ccc(Cl)cc2C)c(OC)c1
InChIInChI=1S/C20H23ClO3/c1-4-6-16-7-9-19(20(14-16)22-3)24-12-5-11-23-18-10-8-17(21)13-15(18)2/h4,7-10,13-14H,1,5-6,11-12H2,2-3H3
InChIKeyYSPLJFZXGGUCAN-UHFFFAOYSA-N
XLogP5.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-prop-2-enylbenzene
CID 2283169
1-[3-(2-chloro-4-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2282941
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
potassium;hydride;2-methoxy-4-prop-2-enyl-1-propoxybenzene
CID 175484509
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propoxy]naphthalene
CID 2283204
1-[4-(2-bromophenoxy)butoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2899492
2-(2-methoxy-4-prop-2-enylphenoxy)ethyl-bis(prop-2-enyl)azanium
CID 7442982
N-ethyl-2-(2-methoxy-4-prop-2-enylphenoxy)ethanamine
CID 6460350
ethane;2-methoxy-1-methyl-4-prop-2-enylbenzene
CID 142811862

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene?
The IUPAC name of 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene (CID 2284434) is 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene.
What is the SMILES notation for 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene?
The canonical SMILES for 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene is C=CCc1ccc(OCCCOc2ccc(Cl)cc2C)c(OC)c1.
What is the InChIKey of 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene?
The InChIKey is YSPLJFZXGGUCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-4-6-16-7-9-19(20(14-16)22-3)24-12-5-11-23-18-10-8-17(21)13-15(18)2/h4,7-10,13-14H,1,5-6,11-12H2,2-3H3.
What are the key properties of 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene?
1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene has a molecular weight of 346.85 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-2-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene is sourced from PubChem (CID 2284434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).