3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid

C19H14ClNO4 — CID 173370246

IUPAC3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid
SMILESN#CC(C(=O)O)=C(c1ccccc1)c1ccccc1CCOC(=O)Cl
InChIInChI=1S/C19H14ClNO4/c20-19(24)25-11-10-13-6-4-5-9-15(13)17(16(12-21)18(22)23)14-7-2-1-3-8-14/h1-9H,10-11H2,(H,22,23)
InChIKeyQNJDKKRCBKILAV-UHFFFAOYSA-N
MW355.78 g/mol
LogP4.01
Rot. Bonds6

About 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid

3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid (PubChem CID 173370246) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid
PubChem CID173370246
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Name3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid
SMILESN#CC(C(=O)O)=C(c1ccccc1)c1ccccc1CCOC(=O)Cl
InChIInChI=1S/C19H14ClNO4/c20-19(24)25-11-10-13-6-4-5-9-15(13)17(16(12-21)18(22)23)14-7-2-1-3-8-14/h1-9H,10-11H2,(H,22,23)
InChIKeyQNJDKKRCBKILAV-UHFFFAOYSA-N
XLogP4.01
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098
2-[2-(chloromethyl)phenyl]ethyl benzoate
CID 2794926
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
2-(2-hydroxyethoxy)ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163457835
2-cyano-3-[2-(2-ethylhexyl)-4-(2-methoxyethyl)phenyl]-3-phenylprop-2-enoic acid
CID 141084834
2-cyanatoethyl benzoate
CID 126625512
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 175832944
S-(2-carbonochloridoyloxyethyl) benzenecarbothioate
CID 71349045
(Z)-3-amino-2-cyano-4-oxo-4-phenylbut-2-enoic acid
CID 87956362
3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid
CID 91325897
(2-cyano-3,3-diphenylprop-2-enoyl) 4-oxopentanoate
CID 175544686

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid?
The IUPAC name of 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid (CID 173370246) is 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid is N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1CCOC(=O)Cl.
What is the InChIKey of 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid?
The InChIKey is QNJDKKRCBKILAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4/c20-19(24)25-11-10-13-6-4-5-9-15(13)17(16(12-21)18(22)23)14-7-2-1-3-8-14/h1-9H,10-11H2,(H,22,23).
What are the key properties of 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid?
3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid has a molecular weight of 355.78 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carbonochloridoyloxyethyl)phenyl]-2-cyano-3-phenylprop-2-enoic acid is sourced from PubChem (CID 173370246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).