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

C14H17NO4 — CID 76946934

IUPAC3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCOCCC(=O)Nc1ccc(C=CC(=O)O)cc1C
InChIInChI=1S/C14H17NO4/c1-10-9-11(4-6-14(17)18)3-5-12(10)15-13(16)7-8-19-2/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMLCQFARPSLMEFZ-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.07
Rot. Bonds6

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

3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid (PubChem CID 76946934) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
PubChem CID76946934
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCOCCC(=O)Nc1ccc(C=CC(=O)O)cc1C
InChIInChI=1S/C14H17NO4/c1-10-9-11(4-6-14(17)18)3-5-12(10)15-13(16)7-8-19-2/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMLCQFARPSLMEFZ-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.07
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

(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 114816706
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 79807899
3-[3-methyl-4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 76907460
3-[3-methyl-4-[[2-(oxolan-2-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 77057780
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780
N-(4-hydroxy-2-methylphenyl)-5-methoxypentanamide
CID 71990885
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid (CID 76946934) is 3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid is COCCC(=O)Nc1ccc(C=CC(=O)O)cc1C.
What is the InChIKey of 3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is MLCQFARPSLMEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10-9-11(4-6-14(17)18)3-5-12(10)15-13(16)7-8-19-2/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid?
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76946934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).