(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid

C15H19NO4 — CID 81487848

IUPAC(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCOCCN(C)C(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-11-4-5-13(10-12(11)6-7-14(17)18)15(19)16(2)8-9-20-3/h4-7,10H,8-9H2,1-3H3,(H,17,18)/b7-6+
InChIKeyOFNZZWMQWAYWBB-VOTSOKGWSA-N
MW277.32 g/mol
LogP1.81
Rot. Bonds6

About (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid (PubChem CID 81487848) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
PubChem CID81487848
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCOCCN(C)C(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-11-4-5-13(10-12(11)6-7-14(17)18)15(19)16(2)8-9-20-3/h4-7,10H,8-9H2,1-3H3,(H,17,18)/b7-6+
InChIKeyOFNZZWMQWAYWBB-VOTSOKGWSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.81
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-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81475998
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254
N-(2-methoxyethyl)-N,3,4-trimethylbenzamide
CID 130399829
(E)-3-[5-[(3-methoxy-2-methylpropyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476228
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
5-[2-methoxyethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370990
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
3-[5-[2-methoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971827
(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476873
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476794

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid (CID 81487848) is (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid is COCCN(C)C(=O)c1ccc(C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is OFNZZWMQWAYWBB-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11-4-5-13(10-12(11)6-7-14(17)18)15(19)16(2)8-9-20-3/h4-7,10H,8-9H2,1-3H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81487848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).