ethyl 2-(4-phenylphenoxy)heptanoate

C21H26O3 — CID 154127822

IUPACethyl 2-(4-phenylphenoxy)heptanoate
SMILESCCCCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C21H26O3/c1-3-5-7-12-20(21(22)23-4-2)24-19-15-13-18(14-16-19)17-10-8-6-9-11-17/h6,8-11,13-16,20H,3-5,7,12H2,1-2H3
InChIKeyVRCFFPJTGBDVAA-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.24
Rot. Bonds9

About ethyl 2-(4-phenylphenoxy)heptanoate

ethyl 2-(4-phenylphenoxy)heptanoate (PubChem CID 154127822) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl 2-(4-phenylphenoxy)heptanoate.

Molecular Properties

Compound Nameethyl 2-(4-phenylphenoxy)heptanoate
PubChem CID154127822
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nameethyl 2-(4-phenylphenoxy)heptanoate
SMILESCCCCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)OCC
InChIInChI=1S/C21H26O3/c1-3-5-7-12-20(21(22)23-4-2)24-19-15-13-18(14-16-19)17-10-8-6-9-11-17/h6,8-11,13-16,20H,3-5,7,12H2,1-2H3
InChIKeyVRCFFPJTGBDVAA-UHFFFAOYSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-phenylphenoxy)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-phenoxydecanoate
CID 101000092
ethyl 2-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenoxy]hexanoate
CID 143039244
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
ethyl 2-[4-(cycloocten-1-yl)phenoxy]nonanoate
CID 54468546
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
1,3-dioxopropan-2-yl 2-phenoxydecanoate
CID 141224781
sodium 2-phenoxyoctadecanoate
CID 141463853
potassium 2-phenoxyundecanoate
CID 70350230
2-phenoxyhexadecanethioic S-acid
CID 142789333
ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate
CID 156779096
(2R)-2-phenoxyhexanoic acid
CID 71401043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-phenylphenoxy)heptanoate?
The IUPAC name of ethyl 2-(4-phenylphenoxy)heptanoate (CID 154127822) is ethyl 2-(4-phenylphenoxy)heptanoate.
What is the SMILES notation for ethyl 2-(4-phenylphenoxy)heptanoate?
The canonical SMILES for ethyl 2-(4-phenylphenoxy)heptanoate is CCCCCC(Oc1ccc(-c2ccccc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-phenylphenoxy)heptanoate?
The InChIKey is VRCFFPJTGBDVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-3-5-7-12-20(21(22)23-4-2)24-19-15-13-18(14-16-19)17-10-8-6-9-11-17/h6,8-11,13-16,20H,3-5,7,12H2,1-2H3.
What are the key properties of ethyl 2-(4-phenylphenoxy)heptanoate?
ethyl 2-(4-phenylphenoxy)heptanoate has a molecular weight of 326.44 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-phenylphenoxy)heptanoate is sourced from PubChem (CID 154127822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).