benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile

C20H15Cl2NO5 — CID 91294929

IUPACbenzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile
SMILESCOc1cc(C=C(C#N)C(C)=O)ccc1O.O=C(Cl)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C12H11NO3.C8H4Cl2O2/c1-8(14)10(7-13)5-9-3-4-11(15)12(6-9)16-2;9-7(11)5-1-2-6(4-3-5)8(10)12/h3-6,15H,1-2H3;1-4H
InChIKeyPTGJBTUXHCIBKF-UHFFFAOYSA-N
MW420.25 g/mol
LogP4.34
Rot. Bonds5

About benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile

benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile (PubChem CID 91294929) has the molecular formula C20H15Cl2NO5 and a molecular weight of 420.25 g/mol. Its IUPAC name is benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Namebenzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile
PubChem CID91294929
Molecular FormulaC20H15Cl2NO5
Molecular Weight420.25 g/mol
Exact Mass419.03
IUPAC Namebenzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile
SMILESCOc1cc(C=C(C#N)C(C)=O)ccc1O.O=C(Cl)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C12H11NO3.C8H4Cl2O2/c1-8(14)10(7-13)5-9-3-4-11(15)12(6-9)16-2;9-7(11)5-1-2-6(4-3-5)8(10)12/h3-6,15H,1-2H3;1-4H
InChIKeyPTGJBTUXHCIBKF-UHFFFAOYSA-N
XLogP4.34
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 839869
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile?
The IUPAC name of benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile (CID 91294929) is benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile.
What is the SMILES notation for benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile?
The canonical SMILES for benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile is COc1cc(C=C(C#N)C(C)=O)ccc1O.O=C(Cl)c1ccc(C(=O)Cl)cc1.
What is the InChIKey of benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile?
The InChIKey is PTGJBTUXHCIBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C8H4Cl2O2/c1-8(14)10(7-13)5-9-3-4-11(15)12(6-9)16-2;9-7(11)5-1-2-6(4-3-5)8(10)12/h3-6,15H,1-2H3;1-4H.
What are the key properties of benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile?
benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile has a molecular weight of 420.25 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-dicarbonyl chloride;2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 91294929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).