methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate

C43H20F10N4O5 — CID 139248957

IUPACmethyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate
SMILESCOC(=O)c1cc(=O)oc2c(C)c(O)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc3[nH]5)C=C4)cc12
InChIInChI=1S/C43H20F10N4O5/c1-13-41(59)16(11-14-15(43(60)61-2)12-25(58)62-42(13)14)26-19-7-9-23(56-19)27(29-31(44)35(48)39(52)36(49)32(29)45)21-5-3-17(54-21)18-4-6-22(55-18)28(24-10-8-20(26)57-24)30-33(46)37(50)40(53)38(51)34(30)47/h3-12,54-56,59H,1-2H3/b18-17-,26-19-,26-20-,27-21+,27-23+,28-22+,28-24+
InChIKeyXQYJVDIKIXWCKI-XBUYYVBGSA-N
MW862.64 g/mol
LogP10.99
Rot. Bonds4

About methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate

methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate (PubChem CID 139248957) has the molecular formula C43H20F10N4O5 and a molecular weight of 862.64 g/mol. Its IUPAC name is methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate
PubChem CID139248957
Molecular FormulaC43H20F10N4O5
Molecular Weight862.64 g/mol
Exact Mass862.13
IUPAC Namemethyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate
SMILESCOC(=O)c1cc(=O)oc2c(C)c(O)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc3[nH]5)C=C4)cc12
InChIInChI=1S/C43H20F10N4O5/c1-13-41(59)16(11-14-15(43(60)61-2)12-25(58)62-42(13)14)26-19-7-9-23(56-19)27(29-31(44)35(48)39(52)36(49)32(29)45)21-5-3-17(54-21)18-4-6-22(55-18)28(24-10-8-20(26)57-24)30-33(46)37(50)40(53)38(51)34(30)47/h3-12,54-56,59H,1-2H3/b18-17-,26-19-,26-20-,27-21+,27-23+,28-22+,28-24+
InChIKeyXQYJVDIKIXWCKI-XBUYYVBGSA-N
XLogP10.99
TPSA137.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.64
LogP ≤ 510.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate?
The IUPAC name of methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate (CID 139248957) is methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate.
What is the SMILES notation for methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate?
The canonical SMILES for methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate is COC(=O)c1cc(=O)oc2c(C)c(O)c(-c3c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)c5ccc([nH]5)c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc3[nH]5)C=C4)cc12.
What is the InChIKey of methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate?
The InChIKey is XQYJVDIKIXWCKI-XBUYYVBGSA-N. The full InChI is InChI=1S/C43H20F10N4O5/c1-13-41(59)16(11-14-15(43(60)61-2)12-25(58)62-42(13)14)26-19-7-9-23(56-19)27(29-31(44)35(48)39(52)36(49)32(29)45)21-5-3-17(54-21)18-4-6-22(55-18)28(24-10-8-20(26)57-24)30-33(46)37(50)40(53)38(51)34(30)47/h3-12,54-56,59H,1-2H3/b18-17-,26-19-,26-20-,27-21+,27-23+,28-22+,28-24+.
What are the key properties of methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate?
methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate has a molecular weight of 862.64 g/mol, XLogP of 10.99, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-7-hydroxy-8-methyl-2-oxochromene-4-carboxylate is sourced from PubChem (CID 139248957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).