3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid

C16H19NO4 — CID 77011669

IUPAC3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)C2CCCOC2)cc1C=CC(=O)O
InChIInChI=1S/C16H19NO4/c1-11-4-6-14(9-12(11)5-7-15(18)19)17-16(20)13-3-2-8-21-10-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyHITHUPAMYMKKRO-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.46
Rot. Bonds4

About 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid

3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 77011669) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID77011669
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(NC(=O)C2CCCOC2)cc1C=CC(=O)O
InChIInChI=1S/C16H19NO4/c1-11-4-6-14(9-12(11)5-7-15(18)19)17-16(20)13-3-2-8-21-10-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyHITHUPAMYMKKRO-UHFFFAOYSA-N
XLogP2.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(cyclopropanecarbonylamino)-2-methylphenyl]prop-2-enoic acid
CID 94230826
methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate
CID 126716987
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
N-(3-methyl-4-sulfamoylphenyl)oxane-3-carboxamide
CID 63015081
N-(3-fluoro-4-hydroxyphenyl)oxane-3-carboxamide
CID 64780687
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
CID 63333873
N-(3-amino-4-ethylphenyl)oxane-3-carboxamide
CID 63010461
(E)-3-[2-fluoro-5-[(5-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 114827205
N-(6-bromonaphthalen-2-yl)oxane-3-carboxamide
CID 81004002
N-(3-aminophenyl)oxane-3-carboxamide
CID 63011823
N-(3-formylphenyl)oxane-3-carboxamide
CID 106912673
5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62760125

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid (CID 77011669) is 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid is Cc1ccc(NC(=O)C2CCCOC2)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is HITHUPAMYMKKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-4-6-14(9-12(11)5-7-15(18)19)17-16(20)13-3-2-8-21-10-13/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid?
3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77011669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).