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

C42H18F10N4O5 — CID 139248960

IUPACmethyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-5-hydroxy-2-oxochromene-4-carboxylate
SMILESCOC(=O)c1cc(=O)oc2ccc(-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)c(O)c12
InChIInChI=1S/C42H18F10N4O5/c1-60-42(59)14-12-24(57)61-23-11-2-13(41(58)26(14)23)25-17-7-9-21(55-17)27(29-31(43)35(47)39(51)36(48)32(29)44)19-5-3-15(53-19)16-4-6-20(54-16)28(22-10-8-18(25)56-22)30-33(45)37(49)40(52)38(50)34(30)46/h2-12,53-55,58H,1H3/b16-15-,25-17-,25-18-,27-19+,27-21+,28-20+,28-22+
InChIKeyVJHGCELOHIAVHI-GRNZVFMRSA-N
MW848.61 g/mol
LogP10.69
Rot. Bonds4

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

methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-5-hydroxy-2-oxochromene-4-carboxylate (PubChem CID 139248960) has the molecular formula C42H18F10N4O5 and a molecular weight of 848.61 g/mol. Its IUPAC name is methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-5-hydroxy-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]-5-hydroxy-2-oxochromene-4-carboxylate
PubChem CID139248960
Molecular FormulaC42H18F10N4O5
Molecular Weight848.61 g/mol
Exact Mass848.11
IUPAC Namemethyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-5-hydroxy-2-oxochromene-4-carboxylate
SMILESCOC(=O)c1cc(=O)oc2ccc(-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)c(O)c12
InChIInChI=1S/C42H18F10N4O5/c1-60-42(59)14-12-24(57)61-23-11-2-13(41(58)26(14)23)25-17-7-9-21(55-17)27(29-31(43)35(47)39(51)36(48)32(29)44)19-5-3-15(53-19)16-4-6-20(54-16)28(22-10-8-18(25)56-22)30-33(45)37(49)40(52)38(50)34(30)46/h2-12,53-55,58H,1H3/b16-15-,25-17-,25-18-,27-19+,27-21+,28-20+,28-22+
InChIKeyVJHGCELOHIAVHI-GRNZVFMRSA-N
XLogP10.69
TPSA137.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.61
LogP ≤ 510.69
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]-5-hydroxy-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]-5-hydroxy-2-oxochromene-4-carboxylate (CID 139248960) is methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-5-hydroxy-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]-5-hydroxy-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]-5-hydroxy-2-oxochromene-4-carboxylate is COC(=O)c1cc(=O)oc2ccc(-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)c(O)c12.
What is the InChIKey of methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-5-hydroxy-2-oxochromene-4-carboxylate?
The InChIKey is VJHGCELOHIAVHI-GRNZVFMRSA-N. The full InChI is InChI=1S/C42H18F10N4O5/c1-60-42(59)14-12-24(57)61-23-11-2-13(41(58)26(14)23)25-17-7-9-21(55-17)27(29-31(43)35(47)39(51)36(48)32(29)44)19-5-3-15(53-19)16-4-6-20(54-16)28(22-10-8-18(25)56-22)30-33(45)37(49)40(52)38(50)34(30)46/h2-12,53-55,58H,1H3/b16-15-,25-17-,25-18-,27-19+,27-21+,28-20+,28-22+.
What are the key properties of methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-5-hydroxy-2-oxochromene-4-carboxylate?
methyl 6-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]-5-hydroxy-2-oxochromene-4-carboxylate has a molecular weight of 848.61 g/mol, XLogP of 10.69, 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]-5-hydroxy-2-oxochromene-4-carboxylate is sourced from PubChem (CID 139248960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).