disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate

C17H14ClNa2O6P — CID 58387374

IUPACdisodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H16ClO6P.2Na/c1-23-16-8-6-12(11-17(16)24-25(20,21)22)5-7-15(19)10-13-3-2-4-14(18)9-13;;/h2-9,11H,10H2,1H3,(H2,20,21,22);;/q;2*+1/p-2/b7-5+;;
InChIKeyHJVYAXUVEOOMSK-WVKUUHRJSA-L
MW426.70 g/mol
LogP-3.61
Rot. Bonds7

About disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate

disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate (PubChem CID 58387374) has the molecular formula C17H14ClNa2O6P and a molecular weight of 426.70 g/mol. Its IUPAC name is disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate.

Molecular Properties

Compound Namedisodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate
PubChem CID58387374
Molecular FormulaC17H14ClNa2O6P
Molecular Weight426.70 g/mol
Exact Mass426.00
IUPAC Namedisodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C17H16ClO6P.2Na/c1-23-16-8-6-12(11-17(16)24-25(20,21)22)5-7-15(19)10-13-3-2-4-14(18)9-13;;/h2-9,11H,10H2,1H3,(H2,20,21,22);;/q;2*+1/p-2/b7-5+;;
InChIKeyHJVYAXUVEOOMSK-WVKUUHRJSA-L
XLogP-3.61
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.70
LogP ≤ 5-3.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate
CID 58387375
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
(E)-1-(3-chlorophenyl)pent-3-en-2-one
CID 103453403
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503690
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
[5-[(E)-4-(3-chloro-2-phenylmethoxyphenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] acetate
CID 58387444
1-(3-chlorophenyl)propan-2-one
CID 2734097

Frequently Asked Questions

What is the IUPAC name of disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate?
The IUPAC name of disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate (CID 58387374) is disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate.
What is the SMILES notation for disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate?
The canonical SMILES for disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate is COc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate?
The InChIKey is HJVYAXUVEOOMSK-WVKUUHRJSA-L. The full InChI is InChI=1S/C17H16ClO6P.2Na/c1-23-16-8-6-12(11-17(16)24-25(20,21)22)5-7-15(19)10-13-3-2-4-14(18)9-13;;/h2-9,11H,10H2,1H3,(H2,20,21,22);;/q;2*+1/p-2/b7-5+;;.
What are the key properties of disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate?
disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate has a molecular weight of 426.70 g/mol, XLogP of -3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate is sourced from PubChem (CID 58387374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).