methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate

C22H28O4 — CID 19861864

IUPACmethyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate
SMILESCCCCCOc1ccc(C(C)c2ccc(C(=O)OC)cc2)cc1OC
InChIInChI=1S/C22H28O4/c1-5-6-7-14-26-20-13-12-19(15-21(20)24-3)16(2)17-8-10-18(11-9-17)22(23)25-4/h8-13,15-16H,5-7,14H2,1-4H3
InChIKeyPHLFZAKLRJLMNM-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.20
Rot. Bonds9

About methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate

methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate (PubChem CID 19861864) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate
PubChem CID19861864
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namemethyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate
SMILESCCCCCOc1ccc(C(C)c2ccc(C(=O)OC)cc2)cc1OC
InChIInChI=1S/C22H28O4/c1-5-6-7-14-26-20-13-12-19(15-21(20)24-3)16(2)17-8-10-18(11-9-17)22(23)25-4/h8-13,15-16H,5-7,14H2,1-4H3
InChIKeyPHLFZAKLRJLMNM-UHFFFAOYSA-N
XLogP5.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925
propan-2-yl 3-methoxy-4-octadecoxybenzoate
CID 170945921
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
2-amino-2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 16641918
N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 5258983
4-chloro-N-[[(4-chlorobenzoyl)amino]-(3-methoxy-4-nonoxyphenyl)methyl]benzamide
CID 18839362
4-fluoro-N-[[(4-fluorobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 18839438
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209328
1-(3-methoxy-4-nonoxyphenyl)ethanamine
CID 43129036

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate?
The IUPAC name of methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate (CID 19861864) is methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate is CCCCCOc1ccc(C(C)c2ccc(C(=O)OC)cc2)cc1OC.
What is the InChIKey of methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate?
The InChIKey is PHLFZAKLRJLMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-5-6-7-14-26-20-13-12-19(15-21(20)24-3)16(2)17-8-10-18(11-9-17)22(23)25-4/h8-13,15-16H,5-7,14H2,1-4H3.
What are the key properties of methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate?
methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate has a molecular weight of 356.46 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 19861864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).