[3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate

C22H27ClO3 — CID 122626759

IUPAC[3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
SMILESCCCCc1cccc(OC(=O)CC)c1COc1ccc(CC)cc1Cl
InChIInChI=1S/C22H27ClO3/c1-4-7-9-17-10-8-11-20(26-22(24)6-3)18(17)15-25-21-13-12-16(5-2)14-19(21)23/h8,10-14H,4-7,9,15H2,1-3H3
InChIKeyWMSNGWNLZQTTGJ-UHFFFAOYSA-N
MW374.91 g/mol
LogP6.14
Rot. Bonds9

About [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate

[3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate (PubChem CID 122626759) has the molecular formula C22H27ClO3 and a molecular weight of 374.91 g/mol. Its IUPAC name is [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
PubChem CID122626759
Molecular FormulaC22H27ClO3
Molecular Weight374.91 g/mol
Exact Mass374.16
IUPAC Name[3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate
SMILESCCCCc1cccc(OC(=O)CC)c1COc1ccc(CC)cc1Cl
InChIInChI=1S/C22H27ClO3/c1-4-7-9-17-10-8-11-20(26-22(24)6-3)18(17)15-25-21-13-12-16(5-2)14-19(21)23/h8,10-14H,4-7,9,15H2,1-3H3
InChIKeyWMSNGWNLZQTTGJ-UHFFFAOYSA-N
XLogP6.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 126602645
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122649101
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate?
The IUPAC name of [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate (CID 122626759) is [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate.
What is the SMILES notation for [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate?
The canonical SMILES for [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate is CCCCc1cccc(OC(=O)CC)c1COc1ccc(CC)cc1Cl.
What is the InChIKey of [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate?
The InChIKey is WMSNGWNLZQTTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO3/c1-4-7-9-17-10-8-11-20(26-22(24)6-3)18(17)15-25-21-13-12-16(5-2)14-19(21)23/h8,10-14H,4-7,9,15H2,1-3H3.
What are the key properties of [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate?
[3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate has a molecular weight of 374.91 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-[(2-chloro-4-ethylphenoxy)methyl]phenyl] propanoate is sourced from PubChem (CID 122626759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).