(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid

C16H19NO3 — CID 83149473

IUPAC(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1NC(=O)C(C)C1CC1
InChIInChI=1S/C16H19NO3/c1-10-3-4-12(5-8-15(18)19)9-14(10)17-16(20)11(2)13-6-7-13/h3-5,8-9,11,13H,6-7H2,1-2H3,(H,17,20)(H,18,19)/b8-5+
InChIKeyQXSZTKDHRSURTQ-VMPITWQZSA-N
MW273.33 g/mol
LogP3.08
Rot. Bonds5

About (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid

(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid (PubChem CID 83149473) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid
PubChem CID83149473
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1NC(=O)C(C)C1CC1
InChIInChI=1S/C16H19NO3/c1-10-3-4-12(5-8-15(18)19)9-14(10)17-16(20)11(2)13-6-7-13/h3-5,8-9,11,13H,6-7H2,1-2H3,(H,17,20)(H,18,19)/b8-5+
InChIKeyQXSZTKDHRSURTQ-VMPITWQZSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
CID 94230901
(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 83150230
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
3-[4-methyl-3-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907525
N-(3-bromo-4-methylphenyl)-2-cyclopropylpropanamide
CID 79505881
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
CID 83146824
3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
CID 76907410
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 76906820

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid (CID 83149473) is (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1NC(=O)C(C)C1CC1.
What is the InChIKey of (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is QXSZTKDHRSURTQ-VMPITWQZSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-3-4-12(5-8-15(18)19)9-14(10)17-16(20)11(2)13-6-7-13/h3-5,8-9,11,13H,6-7H2,1-2H3,(H,17,20)(H,18,19)/b8-5+.
What are the key properties of (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 83149473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).