(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid

C16H19NO4 — CID 81476873

IUPAC(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N(CCO)C2CC2)cc1/C=C/C(=O)O
InChIInChI=1S/C16H19NO4/c1-11-2-3-13(10-12(11)4-7-15(19)20)16(21)17(8-9-18)14-5-6-14/h2-4,7,10,14,18H,5-6,8-9H2,1H3,(H,19,20)/b7-4+
InChIKeyUOEBLOGMKJVXRE-QPJJXVBHSA-N
MW289.33 g/mol
LogP1.69
Rot. Bonds6

About (E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid

(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid (PubChem CID 81476873) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
PubChem CID81476873
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C(=O)N(CCO)C2CC2)cc1/C=C/C(=O)O
InChIInChI=1S/C16H19NO4/c1-11-2-3-13(10-12(11)4-7-15(19)20)16(21)17(8-9-18)14-5-6-14/h2-4,7,10,14,18H,5-6,8-9H2,1H3,(H,19,20)/b7-4+
InChIKeyUOEBLOGMKJVXRE-QPJJXVBHSA-N
XLogP1.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
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

N-cyclopropyl-N-(2-hydroxyethyl)-3,4-dimethylbenzamide
CID 43576906
3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017853
3-[4-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691935
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(E)-3-[5-[2-methoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81487848
(E)-3-[5-(2-cyclopropylethylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81488602
(E)-N-cyclopropyl-N-(2-hydroxyethyl)-3-(2-methylphenyl)prop-2-enamide
CID 43577156
(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81475998
(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476794
3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907075
(E)-3-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enoic acid
CID 81476683
3-chloro-N-cyclopropyl-N-(2-hydroxyethyl)benzamide
CID 43576965

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid (CID 81476873) is (E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid is Cc1ccc(C(=O)N(CCO)C2CC2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is UOEBLOGMKJVXRE-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-2-3-13(10-12(11)4-7-15(19)20)16(21)17(8-9-18)14-5-6-14/h2-4,7,10,14,18H,5-6,8-9H2,1H3,(H,19,20)/b7-4+.
What are the key properties of (E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid?
(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 289.33 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-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81476873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).