(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid

C14H17NO4 — CID 109375254

IUPAC(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCOCCN(C)C(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-15(9-10-19-2)14(18)12-6-3-11(4-7-12)5-8-13(16)17/h3-8H,9-10H2,1-2H3,(H,16,17)/b8-5+
InChIKeyDBQKLVFOMBWSBY-VMPITWQZSA-N
MW263.29 g/mol
LogP1.50
Rot. Bonds6

About (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 109375254) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID109375254
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCOCCN(C)C(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-15(9-10-19-2)14(18)12-6-3-11(4-7-12)5-8-13(16)17/h3-8H,9-10H2,1-2H3,(H,16,17)/b8-5+
InChIKeyDBQKLVFOMBWSBY-VMPITWQZSA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.50
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

3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 109375129
3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912754
3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971827
4-(aminomethyl)-N-(2-methoxyethyl)-N-methylbenzamide
CID 61040721
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114062944
N-(2-methoxyethyl)-N,3,4-trimethylbenzamide
CID 130399829
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907075

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid (CID 109375254) is (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid is COCCN(C)C(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is DBQKLVFOMBWSBY-VMPITWQZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15(9-10-19-2)14(18)12-6-3-11(4-7-12)5-8-13(16)17/h3-8H,9-10H2,1-2H3,(H,16,17)/b8-5+.
What are the key properties of (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).