1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate

C23H30O4 — CID 19742305

IUPAC1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)COC)cc2)cc1
InChIInChI=1S/C23H30O4/c1-4-5-6-7-16-26-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23(24)27-18(2)17-25-3/h8-15,18H,4-7,16-17H2,1-3H3
InChIKeyVFERSRYXVTVUDW-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.50
Rot. Bonds11

About 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate

1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate (PubChem CID 19742305) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
PubChem CID19742305
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
SMILESCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)COC)cc2)cc1
InChIInChI=1S/C23H30O4/c1-4-5-6-7-16-26-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23(24)27-18(2)17-25-3/h8-15,18H,4-7,16-17H2,1-3H3
InChIKeyVFERSRYXVTVUDW-UHFFFAOYSA-N
XLogP5.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.50
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

octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102468847
butan-2-yl 4-hexoxybenzoate
CID 82186259
1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate
CID 102183320
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
butan-2-yl 4-pentoxybenzoate
CID 82186273
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096
3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate
CID 19810179
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate?
The IUPAC name of 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate (CID 19742305) is 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate?
The canonical SMILES for 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate is CCCCCCOc1ccc(-c2ccc(C(=O)OC(C)COC)cc2)cc1.
What is the InChIKey of 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate?
The InChIKey is VFERSRYXVTVUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-4-5-6-7-16-26-22-14-12-20(13-15-22)19-8-10-21(11-9-19)23(24)27-18(2)17-25-3/h8-15,18H,4-7,16-17H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate?
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate has a molecular weight of 370.49 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate is sourced from PubChem (CID 19742305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).