3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid

C15H14ClNO4 — CID 76914643

IUPAC3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESC#CCNC(=O)C(C)Oc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C15H14ClNO4/c1-3-8-17-15(20)10(2)21-13-6-4-11(9-12(13)16)5-7-14(18)19/h1,4-7,9-10H,8H2,2H3,(H,17,20)(H,18,19)
InChIKeyCHBXKMJSYOZKLI-UHFFFAOYSA-N
MW307.73 g/mol
LogP1.95
Rot. Bonds6

About 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid

3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 76914643) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
PubChem CID76914643
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESC#CCNC(=O)C(C)Oc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C15H14ClNO4/c1-3-8-17-15(20)10(2)21-13-6-4-11(9-12(13)16)5-7-14(18)19/h1,4-7,9-10H,8H2,2H3,(H,17,20)(H,18,19)
InChIKeyCHBXKMJSYOZKLI-UHFFFAOYSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]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

3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914634
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 96533534
2-(2-ethoxy-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43112291
3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
CID 77055262
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
2-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-ynylpropanamide
CID 134038041
2-(2,4-dichloro-6-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43515928
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide
CID 62074412

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid (CID 76914643) is 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid is C#CCNC(=O)C(C)Oc1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is CHBXKMJSYOZKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-3-8-17-15(20)10(2)21-13-6-4-11(9-12(13)16)5-7-14(18)19/h1,4-7,9-10H,8H2,2H3,(H,17,20)(H,18,19).
What are the key properties of 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid?
3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 307.73 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 76914643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).