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

C16H21NO4 — CID 81475998

IUPAC(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCCOCCN(C)C(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-4-21-10-9-17(3)16(20)14-6-5-12(2)13(11-14)7-8-15(18)19/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)/b8-7+
InChIKeySFJQTRPCHFZIEW-BQYQJAHWSA-N
MW291.35 g/mol
LogP2.20
Rot. Bonds7

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

(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid (PubChem CID 81475998) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
PubChem CID81475998
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCCOCCN(C)C(=O)c1ccc(C)c(/C=C/C(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-4-21-10-9-17(3)16(20)14-6-5-12(2)13(11-14)7-8-15(18)19/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)/b8-7+
InChIKeySFJQTRPCHFZIEW-BQYQJAHWSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 81043892
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
3-amino-N-(2-ethoxyethyl)-N,4-dimethylbenzamide
CID 81052864
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 81062206
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
2-[2-ethoxyethyl(methyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429188
(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476794
(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476873
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid (CID 81475998) is (E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid is CCOCCN(C)C(=O)c1ccc(C)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is SFJQTRPCHFZIEW-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-21-10-9-17(3)16(20)14-6-5-12(2)13(11-14)7-8-15(18)19/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81475998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).