[acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride

C67H52Cl5F6IN7O13P — CID 159950318

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride
SMILESCC(=O)OI(OC(C)=O)c1ccccc1.COc1c[nH]c(=O)c2cc(F)ccc12.COc1cnc(Cl)c2cc(F)ccc12.COc1cnc(Cl)c2cc(F)ccc12.O=C(O)/C=C/c1ccc(F)cc1.O=P(Cl)(Cl)Cl.O=c1[nH]ccc2ccc(F)cc12.[N-]=[N+]=NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/2C10H7ClFNO.C10H8FNO2.C10H11IO4.C9H6FN3O.C9H6FNO.C9H7FO2.Cl3OP/c2*1-14-9-5-13-10(11)8-4-6(12)2-3-7(8)9;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;10-8-4-1-7(2-5-8)3-6-9(14)12-13-11;10-7-2-1-6-3-4-11-9(12)8(6)5-7;10-8-4-1-7(2-5-8)3-6-9(11)12;1-5(2,3)4/h2*2-5H,1H3;2-5H,1H3,(H,12,13);3-7H,1-2H3;1-6H;1-5H,(H,11,12);1-6H,(H,11,12);/b;;;;6-3+;;6-3+;
InChIKeyOCAHFYCBPXQJKE-CTMLIZOVSA-N
MW1612.32 g/mol
LogP19.14
Rot. Bonds10

About [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride

[acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride (PubChem CID 159950318) has the molecular formula C67H52Cl5F6IN7O13P and a molecular weight of 1612.32 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride
PubChem CID159950318
Molecular FormulaC67H52Cl5F6IN7O13P
Molecular Weight1612.32 g/mol
Exact Mass1609.08
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride
SMILESCC(=O)OI(OC(C)=O)c1ccccc1.COc1c[nH]c(=O)c2cc(F)ccc12.COc1cnc(Cl)c2cc(F)ccc12.COc1cnc(Cl)c2cc(F)ccc12.O=C(O)/C=C/c1ccc(F)cc1.O=P(Cl)(Cl)Cl.O=c1[nH]ccc2ccc(F)cc12.[N-]=[N+]=NC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/2C10H7ClFNO.C10H8FNO2.C10H11IO4.C9H6FN3O.C9H6FNO.C9H7FO2.Cl3OP/c2*1-14-9-5-13-10(11)8-4-6(12)2-3-7(8)9;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;10-8-4-1-7(2-5-8)3-6-9(14)12-13-11;10-7-2-1-6-3-4-11-9(12)8(6)5-7;10-8-4-1-7(2-5-8)3-6-9(11)12;1-5(2,3)4/h2*2-5H,1H3;2-5H,1H3,(H,12,13);3-7H,1-2H3;1-6H;1-5H,(H,11,12);1-6H,(H,11,12);/b;;;;6-3+;;6-3+;
InChIKeyOCAHFYCBPXQJKE-CTMLIZOVSA-N
XLogP19.14
TPSA291.99 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.32
LogP ≤ 519.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride (CID 159950318) is [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride is CC(=O)OI(OC(C)=O)c1ccccc1.COc1c[nH]c(=O)c2cc(F)ccc12.COc1cnc(Cl)c2cc(F)ccc12.COc1cnc(Cl)c2cc(F)ccc12.O=C(O)/C=C/c1ccc(F)cc1.O=P(Cl)(Cl)Cl.O=c1[nH]ccc2ccc(F)cc12.[N-]=[N+]=NC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride?
The InChIKey is OCAHFYCBPXQJKE-CTMLIZOVSA-N. The full InChI is InChI=1S/2C10H7ClFNO.C10H8FNO2.C10H11IO4.C9H6FN3O.C9H6FNO.C9H7FO2.Cl3OP/c2*1-14-9-5-13-10(11)8-4-6(12)2-3-7(8)9;1-14-9-5-12-10(13)8-4-6(11)2-3-7(8)9;1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10;10-8-4-1-7(2-5-8)3-6-9(14)12-13-11;10-7-2-1-6-3-4-11-9(12)8(6)5-7;10-8-4-1-7(2-5-8)3-6-9(11)12;1-5(2,3)4/h2*2-5H,1H3;2-5H,1H3,(H,12,13);3-7H,1-2H3;1-6H;1-5H,(H,11,12);1-6H,(H,11,12);/b;;;;6-3+;;6-3+;.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride?
[acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride has a molecular weight of 1612.32 g/mol, XLogP of 19.14, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] acetate;bis(1-chloro-7-fluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide;phosphoryl trichloride is sourced from PubChem (CID 159950318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).