methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

C36H38Br4N4O6 — CID 11586083

IUPACmethyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)c2nc1c(Br)c1nc(c(Br)c3[nH]c(c(C)c3C(C)O)c(Br)c3[nH]c(c(C)c3C(C)O)c2Br)C(C)=C1CCC(=O)OC
InChIInChI=1S/C36H38Br4N4O6/c1-13-19(9-11-21(47)49-7)33-28(40)34-20(10-12-22(48)50-8)14(2)30(42-34)26(38)35-24(18(6)46)16(4)32(44-35)27(39)36-23(17(5)45)15(3)31(43-36)25(37)29(13)41-33/h17-18,43-46H,9-12H2,1-8H3/b29-25+,30-26+,31-25+,32-27+,33-28+,34-28+,35-26+,36-27+
InChIKeyPJVCQXBZJVLNFH-LYSDSXQQSA-N
MW942.34 g/mol
LogP9.86
Rot. Bonds8

About methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 11586083) has the molecular formula C36H38Br4N4O6 and a molecular weight of 942.34 g/mol. Its IUPAC name is methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
PubChem CID11586083
Molecular FormulaC36H38Br4N4O6
Molecular Weight942.34 g/mol
Exact Mass937.95
IUPAC Namemethyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)c2nc1c(Br)c1nc(c(Br)c3[nH]c(c(C)c3C(C)O)c(Br)c3[nH]c(c(C)c3C(C)O)c2Br)C(C)=C1CCC(=O)OC
InChIInChI=1S/C36H38Br4N4O6/c1-13-19(9-11-21(47)49-7)33-28(40)34-20(10-12-22(48)50-8)14(2)30(42-34)26(38)35-24(18(6)46)16(4)32(44-35)27(39)36-23(17(5)45)15(3)31(43-36)25(37)29(13)41-33/h17-18,43-46H,9-12H2,1-8H3/b29-25+,30-26+,31-25+,32-27+,33-28+,34-28+,35-26+,36-27+
InChIKeyPJVCQXBZJVLNFH-LYSDSXQQSA-N
XLogP9.86
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.34
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate with MolForge

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Related Compounds

methyl 3-[5,15,20-trichloro-8,12-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 132850231
methyl 3-[8-(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate
CID 10746938
methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
CID 23264045
5,10,15-tribromo-18-(2-carboxyethyl)-20-[2-(1-carboxypropylamino)-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylic acid
CID 59516766
3-[5,10,15,20-tetrabromo-7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetrakis(carboxymethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 11665303
methyl 3-[8,13,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 10919972
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10508854
methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate
CID 177458242
3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 10372439
methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 22213623

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (CID 11586083) is methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is COC(=O)CCC1=C(C)c2nc1c(Br)c1nc(c(Br)c3[nH]c(c(C)c3C(C)O)c(Br)c3[nH]c(c(C)c3C(C)O)c2Br)C(C)=C1CCC(=O)OC.
What is the InChIKey of methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
The InChIKey is PJVCQXBZJVLNFH-LYSDSXQQSA-N. The full InChI is InChI=1S/C36H38Br4N4O6/c1-13-19(9-11-21(47)49-7)33-28(40)34-20(10-12-22(48)50-8)14(2)30(42-34)26(38)35-24(18(6)46)16(4)32(44-35)27(39)36-23(17(5)45)15(3)31(43-36)25(37)29(13)41-33/h17-18,43-46H,9-12H2,1-8H3/b29-25+,30-26+,31-25+,32-27+,33-28+,34-28+,35-26+,36-27+.
What are the key properties of methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 942.34 g/mol, XLogP of 9.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5,10,15,20-tetrabromo-8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 11586083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).