methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate

C11H8ClFN4O2 — CID 175513995

IUPACmethyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C11H8ClFN4O2/c1-19-10(18)5-2-7-9(17-6-14-15-16-17)4-3-8(12)11(7)13/h2-6H,1H3
InChIKeyOCXDIDPOYOAWPE-UHFFFAOYSA-N
MW282.66 g/mol
LogP1.64
Rot. Bonds3

About methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate

methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate (PubChem CID 175513995) has the molecular formula C11H8ClFN4O2 and a molecular weight of 282.66 g/mol. Its IUPAC name is methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
PubChem CID175513995
Molecular FormulaC11H8ClFN4O2
Molecular Weight282.66 g/mol
Exact Mass282.03
IUPAC Namemethyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(-n2cnnn2)ccc(Cl)c1F
InChIInChI=1S/C11H8ClFN4O2/c1-19-10(18)5-2-7-9(17-6-14-15-16-17)4-3-8(12)11(7)13/h2-6H,1H3
InChIKeyOCXDIDPOYOAWPE-UHFFFAOYSA-N
XLogP1.64
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate 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

methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
CID 163394556
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 156572042
methyl 4-[(3S)-3-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-oxo-4-phenylbutyl]benzoate
CID 161256184
methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
CID 140654578
(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-N-[(2S)-4-(4-methylphenyl)-3-oxo-1-phenylbutan-2-yl]prop-2-enamide
CID 160558247
4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid
CID 175514042
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(2-methoxyacetyl)amino]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 156572047
(E)-N-[2-[4-(acetylsulfamoyl)anilino]-2-oxo-1-phenylethyl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 156565307
tert-butyl 4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
CID 175781530
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 123771373
(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 161194764
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 123898621

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate (CID 175513995) is methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate is COC(=O)C=Cc1c(-n2cnnn2)ccc(Cl)c1F.
What is the InChIKey of methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate?
The InChIKey is OCXDIDPOYOAWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4O2/c1-19-10(18)5-2-7-9(17-6-14-15-16-17)4-3-8(12)11(7)13/h2-6H,1H3.
What are the key properties of methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate?
methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate has a molecular weight of 282.66 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 175513995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).