1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol

C42H40Cl2N4O6 — CID 162517644

IUPAC1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol
SMILESCCCOC(C)(O)Oc1cccc(-c2c3nc(c(Cl)c4ccc([nH]4)c(-c4cccc(OC(C)(O)OCCC)c4)c4nc(c(Cl)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C42H40Cl2N4O6/c1-5-21-51-41(3,49)53-27-11-7-9-25(23-27)37-29-13-17-33(45-29)39(43)35-19-15-31(47-35)38(26-10-8-12-28(24-26)54-42(4,50)52-22-6-2)32-16-20-36(48-32)40(44)34-18-14-30(37)46-34/h7-20,23-24,45,48-50H,5-6,21-22H2,1-4H3/b37-29-,37-30-,38-31-,38-32-,39-33+,39-35+,40-34+,40-36+
InChIKeyLHSZNQNBIYNUEE-KEDOEWRPSA-N
MW767.71 g/mol
LogP10.24
Rot. Bonds12

About 1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol

1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol (PubChem CID 162517644) has the molecular formula C42H40Cl2N4O6 and a molecular weight of 767.71 g/mol. Its IUPAC name is 1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol.

Molecular Properties

Compound Name1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol
PubChem CID162517644
Molecular FormulaC42H40Cl2N4O6
Molecular Weight767.71 g/mol
Exact Mass766.23
IUPAC Name1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol
SMILESCCCOC(C)(O)Oc1cccc(-c2c3nc(c(Cl)c4ccc([nH]4)c(-c4cccc(OC(C)(O)OCCC)c4)c4nc(c(Cl)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C42H40Cl2N4O6/c1-5-21-51-41(3,49)53-27-11-7-9-25(23-27)37-29-13-17-33(45-29)39(43)35-19-15-31(47-35)38(26-10-8-12-28(24-26)54-42(4,50)52-22-6-2)32-16-20-36(48-32)40(44)34-18-14-30(37)46-34/h7-20,23-24,45,48-50H,5-6,21-22H2,1-4H3/b37-29-,37-30-,38-31-,38-32-,39-33+,39-35+,40-34+,40-36+
InChIKeyLHSZNQNBIYNUEE-KEDOEWRPSA-N
XLogP10.24
TPSA134.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.71
LogP ≤ 510.24
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-ethoxy-1-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-ethoxyethanol
CID 162517643
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
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
triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
CID 137252824
2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid
CID 162517640
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
3-[3-[10,15,20-tris[3-(2,3-dihydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propane-1,2-diol
CID 136746583
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol?
The IUPAC name of 1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol (CID 162517644) is 1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol.
What is the SMILES notation for 1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol?
The canonical SMILES for 1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol is CCCOC(C)(O)Oc1cccc(-c2c3nc(c(Cl)c4ccc([nH]4)c(-c4cccc(OC(C)(O)OCCC)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-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol?
The InChIKey is LHSZNQNBIYNUEE-KEDOEWRPSA-N. The full InChI is InChI=1S/C42H40Cl2N4O6/c1-5-21-51-41(3,49)53-27-11-7-9-25(23-27)37-29-13-17-33(45-29)39(43)35-19-15-31(47-35)38(26-10-8-12-28(24-26)54-42(4,50)52-22-6-2)32-16-20-36(48-32)40(44)34-18-14-30(37)46-34/h7-20,23-24,45,48-50H,5-6,21-22H2,1-4H3/b37-29-,37-30-,38-31-,38-32-,39-33+,39-35+,40-34+,40-36+.
What are the key properties of 1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol?
1-[3-[10,20-dichloro-15-[3-(1-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol has a molecular weight of 767.71 g/mol, XLogP of 10.24, 12 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-hydroxy-1-propoxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-1-propoxyethanol is sourced from PubChem (CID 162517644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).