(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid

C15H21NO3 — CID 42200566

IUPAC(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCN(CC)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-3-16(4-2)10-11-19-14-7-5-6-13(12-14)8-9-15(17)18/h5-9,12H,3-4,10-11H2,1-2H3,(H,17,18)/b9-8+
InChIKeyRZANTAKXRIQKTI-CMDGGOBGSA-N
MW263.34 g/mol
LogP2.51
Rot. Bonds8

About (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 42200566) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
PubChem CID42200566
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
SMILESCCN(CC)CCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H21NO3/c1-3-16(4-2)10-11-19-14-7-5-6-13(12-14)8-9-15(17)18/h5-9,12H,3-4,10-11H2,1-2H3,(H,17,18)/b9-8+
InChIKeyRZANTAKXRIQKTI-CMDGGOBGSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 81038271
(E)-3-[3-[2-[hexyl(prop-2-enyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 39102843
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909405
3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid (CID 42200566) is (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid is CCN(CC)CCOc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is RZANTAKXRIQKTI-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-16(4-2)10-11-19-14-7-5-6-13(12-14)8-9-15(17)18/h5-9,12H,3-4,10-11H2,1-2H3,(H,17,18)/b9-8+.
What are the key properties of (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 42200566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).