1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol

C40H36Cl2N4O6 — CID 162517643

IUPAC1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol
SMILESCCOC(C)(O)Oc1cccc(-c2c3nc(c(Cl)c4ccc([nH]4)c(-c4cccc(OC(C)(O)OCC)c4)c4nc(c(Cl)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C40H36Cl2N4O6/c1-5-49-39(3,47)51-25-11-7-9-23(21-25)35-27-13-17-31(43-27)37(41)33-19-15-29(45-33)36(24-10-8-12-26(22-24)52-40(4,48)50-6-2)30-16-20-34(46-30)38(42)32-18-14-28(35)44-32/h7-22,43,46-48H,5-6H2,1-4H3/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+
InChIKeyBTZOEEQLZAAEKG-SDCNOMAISA-N
MW739.66 g/mol
LogP9.46
Rot. Bonds10

About 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol

1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol (PubChem CID 162517643) has the molecular formula C40H36Cl2N4O6 and a molecular weight of 739.66 g/mol. Its IUPAC name is 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol.

Molecular Properties

Compound Name1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol
PubChem CID162517643
Molecular FormulaC40H36Cl2N4O6
Molecular Weight739.66 g/mol
Exact Mass738.20
IUPAC Name1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol
SMILESCCOC(C)(O)Oc1cccc(-c2c3nc(c(Cl)c4ccc([nH]4)c(-c4cccc(OC(C)(O)OCC)c4)c4nc(c(Cl)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C40H36Cl2N4O6/c1-5-49-39(3,47)51-25-11-7-9-23(21-25)35-27-13-17-31(43-27)37(41)33-19-15-29(45-33)36(24-10-8-12-26(22-24)52-40(4,48)50-6-2)30-16-20-34(46-30)38(42)32-18-14-28(35)44-32/h7-22,43,46-48H,5-6H2,1-4H3/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+
InChIKeyBTZOEEQLZAAEKG-SDCNOMAISA-N
XLogP9.46
TPSA134.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.66
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol
CID 162517644
1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol
CID 162517667
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
CID 137303704
3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
CID 136746583
triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
CID 137252824
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
6-[3-[10,15-bis[3-[6-(tributylazaniumyl)hexoxy]phenyl]-20-[3-[10,15,20-tris[3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl-tributylazanium
CID 102531072
copper;5,10,15,20-tetrakis(3,5-dichlorophenyl)-21,23-dihydroporphyrin
CID 174944569
[3-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] benzoate
CID 136716533
15,20-dichloro-2-methyl-3,5,10-triphenyl-21,23-dihydroporphyrin
CID 175511184
2,7,12,17-tetrakis(3-methoxyphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,6(24),7,9,11,13(22),14,16,18-decaene
CID 10169253
2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid
CID 162517640

Frequently Asked Questions

What is the IUPAC name of 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol?
The IUPAC name of 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol (CID 162517643) is 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol.
What is the SMILES notation for 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol?
The canonical SMILES for 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol is CCOC(C)(O)Oc1cccc(-c2c3nc(c(Cl)c4ccc([nH]4)c(-c4cccc(OC(C)(O)OCC)c4)c4nc(c(Cl)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol?
The InChIKey is BTZOEEQLZAAEKG-SDCNOMAISA-N. The full InChI is InChI=1S/C40H36Cl2N4O6/c1-5-49-39(3,47)51-25-11-7-9-23(21-25)35-27-13-17-31(43-27)37(41)33-19-15-29(45-33)36(24-10-8-12-26(22-24)52-40(4,48)50-6-2)30-16-20-34(46-30)38(42)32-18-14-28(35)44-32/h7-22,43,46-48H,5-6H2,1-4H3/b35-27-,35-28-,36-29-,36-30-,37-31+,37-33+,38-32+,38-34+.
What are the key properties of 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol?
1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol has a molecular weight of 739.66 g/mol, XLogP of 9.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[10,20-dichloro-15-[3-(1-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol is sourced from PubChem (CID 162517643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).