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

C36H39Cl3N4O4 — CID 132850231

IUPACmethyl 3-[5,15,20-trichloro-8,12-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
SMILESCCc1c(C)c2[nH]c1cc1[nH]c(c(C)c1CC)c(Cl)c1nc(c(Cl)c3nc(c2Cl)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C
InChIInChI=1S/C36H39Cl3N4O4/c1-9-20-16(3)31-28(37)33-18(5)22(11-13-26(44)46-7)35(42-33)30(39)36-23(12-14-27(45)47-8)19(6)34(43-36)29(38)32-17(4)21(10-2)25(41-32)15-24(20)40-31/h15,40-41H,9-14H2,1-8H3/b24-15-,25-15-,31-28+,32-29+,33-28+,34-29+,35-30+,36-30+
InChIKeyXJIKOPJRQWIGHA-HZZSBTSBSA-N
MW698.09 g/mol
LogP9.78
Rot. Bonds8

About 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

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 (PubChem CID 132850231) has the molecular formula C36H39Cl3N4O4 and a molecular weight of 698.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[5,15,20-trichloro-8,12-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
PubChem CID132850231
Molecular FormulaC36H39Cl3N4O4
Molecular Weight698.09 g/mol
Exact Mass696.20
IUPAC Namemethyl 3-[5,15,20-trichloro-8,12-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
SMILESCCc1c(C)c2[nH]c1cc1[nH]c(c(C)c1CC)c(Cl)c1nc(c(Cl)c3nc(c2Cl)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C
InChIInChI=1S/C36H39Cl3N4O4/c1-9-20-16(3)31-28(37)33-18(5)22(11-13-26(44)46-7)35(42-33)30(39)36-23(12-14-27(45)47-8)19(6)34(43-36)29(38)32-17(4)21(10-2)25(41-32)15-24(20)40-31/h15,40-41H,9-14H2,1-8H3/b24-15-,25-15-,31-28+,32-29+,33-28+,34-29+,35-30+,36-30+
InChIKeyXJIKOPJRQWIGHA-HZZSBTSBSA-N
XLogP9.78
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.09
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 11169988
methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 46222717
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-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
CID 23264045
methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10700129
methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
CID 10580588
methyl 3-[17-ethyl-26-(3-methoxy-3-oxopropyl)-16,21,27-trimethyl-6,12,28,29,30-pentazaheptacyclo[23.2.1.115,18.120,23.02,11.05,10.09,13]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(28),26-tetradecaen-22-yl]propanoate
CID 11319943
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
methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
CID 135578098
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(C)c2[nH]c1cc1[nH]c(c(C)c1CC)c(Cl)c1nc(c(Cl)c3nc(c2Cl)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C.
What is the InChIKey of 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?
The InChIKey is XJIKOPJRQWIGHA-HZZSBTSBSA-N. The full InChI is InChI=1S/C36H39Cl3N4O4/c1-9-20-16(3)31-28(37)33-18(5)22(11-13-26(44)46-7)35(42-33)30(39)36-23(12-14-27(45)47-8)19(6)34(43-36)29(38)32-17(4)21(10-2)25(41-32)15-24(20)40-31/h15,40-41H,9-14H2,1-8H3/b24-15-,25-15-,31-28+,32-29+,33-28+,34-29+,35-30+,36-30+.
What are the key properties of 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?
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 has a molecular weight of 698.09 g/mol, XLogP of 9.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132850231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).