(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid

C14H17NO4 — CID 43147727

IUPAC(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCCNC(=O)C(C)Oc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-15-14(18)10(2)19-12-7-5-4-6-11(12)8-9-13(16)17/h4-10H,3H2,1-2H3,(H,15,18)(H,16,17)/b9-8+
InChIKeyIDUCJTUDMUNEIR-CMDGGOBGSA-N
MW263.29 g/mol
LogP1.69
Rot. Bonds6

About (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 43147727) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
PubChem CID43147727
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESCCNC(=O)C(C)Oc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C14H17NO4/c1-3-15-14(18)10(2)19-12-7-5-4-6-11(12)8-9-13(16)17/h4-10H,3H2,1-2H3,(H,15,18)(H,16,17)/b9-8+
InChIKeyIDUCJTUDMUNEIR-CMDGGOBGSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid
CID 77011446
N-ethyl-2-(2-hydroxyphenoxy)propanamide
CID 43143422
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169058
3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914634
(2R)-N-ethyl-2-(2-propan-2-ylphenoxy)propanamide
CID 92685149
N-ethyl-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propanamide
CID 55189875
N-ethyl-2-phenoxypropanamide
CID 4282518
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8642283
2-[2-(2-aminopropyl)phenoxy]-N-ethylpropanamide
CID 54930401
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid (CID 43147727) is (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid is CCNC(=O)C(C)Oc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is IDUCJTUDMUNEIR-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-15-14(18)10(2)19-12-7-5-4-6-11(12)8-9-13(16)17/h4-10H,3H2,1-2H3,(H,15,18)(H,16,17)/b9-8+.
What are the key properties of (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 43147727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).