methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate

C23H21IN5O4P — CID 164538609

IUPACmethyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C=C/c1nn(PI)c3cnc(cc13)-c1cnn(C)c1COCCO2
InChIInChI=1S/C23H21IN5O4P/c1-28-21-13-32-7-8-33-22-6-4-15(23(30)31-2)9-14(22)3-5-18-16-10-19(17(21)11-26-28)25-12-20(16)29(27-18)34-24/h3-6,9-12,34H,7-8,13H2,1-2H3/b5-3+
InChIKeyFNWGCPUACVGPPW-HWKANZROSA-N
MW589.33 g/mol
LogP4.49
Rot. Bonds2

About methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate

methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate (PubChem CID 164538609) has the molecular formula C23H21IN5O4P and a molecular weight of 589.33 g/mol. Its IUPAC name is methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate.

Molecular Properties

Compound Namemethyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate
PubChem CID164538609
Molecular FormulaC23H21IN5O4P
Molecular Weight589.33 g/mol
Exact Mass589.04
IUPAC Namemethyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C=C/c1nn(PI)c3cnc(cc13)-c1cnn(C)c1COCCO2
InChIInChI=1S/C23H21IN5O4P/c1-28-21-13-32-7-8-33-22-6-4-15(23(30)31-2)9-14(22)3-5-18-16-10-19(17(21)11-26-28)25-12-20(16)29(27-18)34-24/h3-6,9-12,34H,7-8,13H2,1-2H3/b5-3+
InChIKeyFNWGCPUACVGPPW-HWKANZROSA-N
XLogP4.49
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate?
The IUPAC name of methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate (CID 164538609) is methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate.
What is the SMILES notation for methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate?
The canonical SMILES for methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate is COC(=O)c1ccc2c(c1)/C=C/c1nn(PI)c3cnc(cc13)-c1cnn(C)c1COCCO2.
What is the InChIKey of methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate?
The InChIKey is FNWGCPUACVGPPW-HWKANZROSA-N. The full InChI is InChI=1S/C23H21IN5O4P/c1-28-21-13-32-7-8-33-22-6-4-15(23(30)31-2)9-14(22)3-5-18-16-10-19(17(21)11-26-28)25-12-20(16)29(27-18)34-24/h3-6,9-12,34H,7-8,13H2,1-2H3/b5-3+.
What are the key properties of methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate?
methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate has a molecular weight of 589.33 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (18E)-22-iodophosphanyl-5-methyl-8,11-dioxa-4,5,21,22,25-pentazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(25),2(6),3,12(17),13,15,18,20,23,26-decaene-15-carboxylate is sourced from PubChem (CID 164538609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).