methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate

C36H42N4O4 — CID 11801640

IUPACmethyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
SMILESCCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CC)c5C)C(CCC(=O)OC)=C4C)C(C)=C3CCC(=O)OC
InChIInChI=1S/C36H42N4O4/c1-9-23-19(3)29-16-33-25(11-13-35(41)43-7)21(5)27(39-33)15-28-22(6)26(12-14-36(42)44-8)34(40-28)17-30-20(4)24(10-2)32(38-30)18-31(23)37-29/h15-18,37-38H,9-14H2,1-8H3/b27-15-,28-15-,29-16-,30-17-,31-18-,32-18-,33-16-,34-17-
InChIKeyDYEPXJZEJKIBFM-CRTOKUQMSA-N
MW594.76 g/mol
LogP7.82
Rot. Bonds8

About methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate

methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 11801640) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
PubChem CID11801640
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Namemethyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
SMILESCCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CC)c5C)C(CCC(=O)OC)=C4C)C(C)=C3CCC(=O)OC
InChIInChI=1S/C36H42N4O4/c1-9-23-19(3)29-16-33-25(11-13-35(41)43-7)21(5)27(39-33)15-28-22(6)26(12-14-36(42)44-8)34(40-28)17-30-20(4)24(10-2)32(38-30)18-31(23)37-29/h15-18,37-38H,9-14H2,1-8H3/b27-15-,28-15-,29-16-,30-17-,31-18-,32-18-,33-16-,34-17-
InChIKeyDYEPXJZEJKIBFM-CRTOKUQMSA-N
XLogP7.82
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[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-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
CID 23264045
tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(manganese(3+))
CID 173357328
3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;manganese(2+)
CID 10054601
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-[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
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035
tetragallium;tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);methylazanide;trichloride
CID 173203253
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
(2-nitrophenyl) 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
CID 11803488
methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 23258165

Frequently Asked Questions

What is the IUPAC name of methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate (CID 11801640) is methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate is CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CC)c5C)C(CCC(=O)OC)=C4C)C(C)=C3CCC(=O)OC.
What is the InChIKey of methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate?
The InChIKey is DYEPXJZEJKIBFM-CRTOKUQMSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-9-23-19(3)29-16-33-25(11-13-35(41)43-7)21(5)27(39-33)15-28-22(6)26(12-14-36(42)44-8)34(40-28)17-30-20(4)24(10-2)32(38-30)18-31(23)37-29/h15-18,37-38H,9-14H2,1-8H3/b27-15-,28-15-,29-16-,30-17-,31-18-,32-18-,33-16-,34-17-.
What are the key properties of methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate?
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 594.76 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 11801640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).