ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate

C22H28O4 — CID 175236929

IUPACethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate
SMILESCCCCOC(Cc1ccccc1OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H28O4/c1-3-5-15-25-21(22(23)24-4-2)16-19-13-9-10-14-20(19)26-17-18-11-7-6-8-12-18/h6-14,21H,3-5,15-17H2,1-2H3
InChIKeyCBQGOTPGRJRIKU-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.56
Rot. Bonds11

About ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate

ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate (PubChem CID 175236929) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate
PubChem CID175236929
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Nameethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate
SMILESCCCCOC(Cc1ccccc1OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C22H28O4/c1-3-5-15-25-21(22(23)24-4-2)16-19-13-9-10-14-20(19)26-17-18-11-7-6-8-12-18/h6-14,21H,3-5,15-17H2,1-2H3
InChIKeyCBQGOTPGRJRIKU-UHFFFAOYSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.56
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

methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076
(2S)-2-ethoxy-3-(2-ethoxyphenyl)propanoic acid
CID 100543964
ethyl 2-amino-3-[2-[(3-fluorophenyl)methoxy]phenyl]propanoate
CID 170885850
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
benzyl N-[1-(2-aminoethylamino)-3-(2-butoxyphenyl)propan-2-yl]carbamate;dihydrochloride
CID 140980454
3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954503
diethyl 2-methyl-2-[2-(2-phenylmethoxyphenyl)ethyl]propanedioate;diethyl 2-methylpropanedioate
CID 70146354
ethyl 3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-hexoxypropanoate
CID 23446005
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate (CID 175236929) is ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate is CCCCOC(Cc1ccccc1OCc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate?
The InChIKey is CBQGOTPGRJRIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-3-5-15-25-21(22(23)24-4-2)16-19-13-9-10-14-20(19)26-17-18-11-7-6-8-12-18/h6-14,21H,3-5,15-17H2,1-2H3.
What are the key properties of ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate?
ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate has a molecular weight of 356.46 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 175236929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).