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

C17H16ClO6P — CID 58387375

IUPAC[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2)cc1OP(=O)(O)O
InChIInChI=1S/C17H16ClO6P/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)/b7-5+
InChIKeyMYGFWCKVLOYHBP-FNORWQNLSA-N
MW382.74 g/mol
LogP3.65
Rot. Bonds7

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

[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate (PubChem CID 58387375) has the molecular formula C17H16ClO6P and a molecular weight of 382.74 g/mol. Its IUPAC name is [5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate
PubChem CID58387375
Molecular FormulaC17H16ClO6P
Molecular Weight382.74 g/mol
Exact Mass382.04
IUPAC Name[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2)cc1OP(=O)(O)O
InChIInChI=1S/C17H16ClO6P/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)/b7-5+
InChIKeyMYGFWCKVLOYHBP-FNORWQNLSA-N
XLogP3.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.74
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

disodium;[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] phosphate
CID 58387374
(E)-N-[(3-chlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2679732
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
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
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
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
3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 4796977

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate?
The IUPAC name of [5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate (CID 58387375) is [5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate?
The canonical SMILES for [5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate is COc1ccc(/C=C/C(=O)Cc2cccc(Cl)c2)cc1OP(=O)(O)O.
What is the InChIKey of [5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate?
The InChIKey is MYGFWCKVLOYHBP-FNORWQNLSA-N. The full InChI is InChI=1S/C17H16ClO6P/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)/b7-5+.
What are the key properties of [5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate?
[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate has a molecular weight of 382.74 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 58387375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).