[3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate

C19H23NO3 — CID 174774680

IUPAC[3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CCN(C)C)c1Oc1ccccc1
InChIInChI=1S/C19H23NO3/c1-4-18(21)23-17-12-8-9-15(13-14-20(2)3)19(17)22-16-10-6-5-7-11-16/h5-12H,4,13-14H2,1-3H3
InChIKeyVEDCZDVJZZUTPT-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.90
Rot. Bonds7

About [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate

[3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate (PubChem CID 174774680) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate.

Molecular Properties

Compound Name[3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate
PubChem CID174774680
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate
SMILESCCC(=O)Oc1cccc(CCN(C)C)c1Oc1ccccc1
InChIInChI=1S/C19H23NO3/c1-4-18(21)23-17-12-8-9-15(13-14-20(2)3)19(17)22-16-10-6-5-7-11-16/h5-12H,4,13-14H2,1-3H3
InChIKeyVEDCZDVJZZUTPT-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-diphenoxy-3-propylbenzene
CID 18381159
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
phenyl propanoate
CID 161258381
[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
CID 161494205
CID 161494205
[3-[2-(dimethylamino)phenoxy]phenyl] propanoate
CID 19421801
(3-phenoxy-4-pyridinyl) propanoate
CID 19755132
[3-[2-(dimethylamino)ethyl]-2-methylphenyl] carbamate
CID 66685340
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
(2-hexylphenyl) propanoate
CID 173224312
3-ethyl-2-phenoxyphenol
CID 66865882
phenyl butanoate;phenyl propanoate
CID 139490117

Frequently Asked Questions

What is the IUPAC name of [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate?
The IUPAC name of [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate (CID 174774680) is [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate.
What is the SMILES notation for [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate?
The canonical SMILES for [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate is CCC(=O)Oc1cccc(CCN(C)C)c1Oc1ccccc1.
What is the InChIKey of [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate?
The InChIKey is VEDCZDVJZZUTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-4-18(21)23-17-12-8-9-15(13-14-20(2)3)19(17)22-16-10-6-5-7-11-16/h5-12H,4,13-14H2,1-3H3.
What are the key properties of [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate?
[3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate has a molecular weight of 313.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(dimethylamino)ethyl]-2-phenoxyphenyl] propanoate is sourced from PubChem (CID 174774680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).