methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate

C49H58N4O6 — CID 173488074

IUPACmethyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3nc(cc4[nH]c(c(CC)c4CC)c2-c2ccccc2CC(=O)OC)C(C)=C3CCCC(=O)OC)c(CCCC(=O)OC)c1C
InChIInChI=1S/C49H58N4O6/c1-10-31-33(12-3)48-47(37-19-15-14-18-30(37)24-46(56)59-9)49-34(13-4)32(11-2)41(53-49)26-39-29(6)36(21-17-23-45(55)58-8)43(51-39)27-42-35(20-16-22-44(54)57-7)28(5)38(50-42)25-40(31)52-48/h14-15,18-19,25-27,50,53H,10-13,16-17,20-24H2,1-9H3/b38-25-,39-26-,40-25-,41-26-,42-27-,43-27-,48-47-,49-47-
InChIKeyJHZOUNOWLPEIDA-IEGVBSPXSA-N
MW799.02 g/mol
LogP10.63
Rot. Bonds15

About methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate

methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate (PubChem CID 173488074) has the molecular formula C49H58N4O6 and a molecular weight of 799.02 g/mol. Its IUPAC name is methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate
PubChem CID173488074
Molecular FormulaC49H58N4O6
Molecular Weight799.02 g/mol
Exact Mass798.44
IUPAC Namemethyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3nc(cc4[nH]c(c(CC)c4CC)c2-c2ccccc2CC(=O)OC)C(C)=C3CCCC(=O)OC)c(CCCC(=O)OC)c1C
InChIInChI=1S/C49H58N4O6/c1-10-31-33(12-3)48-47(37-19-15-14-18-30(37)24-46(56)59-9)49-34(13-4)32(11-2)41(53-49)26-39-29(6)36(21-17-23-45(55)58-8)43(51-39)27-42-35(20-16-22-44(54)57-7)28(5)38(50-42)25-40(31)52-48/h14-15,18-19,25-27,50,53H,10-13,16-17,20-24H2,1-9H3/b38-25-,39-26-,40-25-,41-26-,42-27-,43-27-,48-47-,49-47-
InChIKeyJHZOUNOWLPEIDA-IEGVBSPXSA-N
XLogP10.63
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.02
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
CID 23264045
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-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
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-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10508854
2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin
CID 136824566
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
CID 135578098
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
4,15-dibutyl-9,10-diethyl-5,14-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8,10,12,14,16(30),17,19(28),21,23,25-tetradecaene
CID 101051528

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate?
The IUPAC name of methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate (CID 173488074) is methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate.
What is the SMILES notation for methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate?
The canonical SMILES for methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate is CCC1=C(CC)c2nc1cc1[nH]c(cc3nc(cc4[nH]c(c(CC)c4CC)c2-c2ccccc2CC(=O)OC)C(C)=C3CCCC(=O)OC)c(CCCC(=O)OC)c1C.
What is the InChIKey of methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate?
The InChIKey is JHZOUNOWLPEIDA-IEGVBSPXSA-N. The full InChI is InChI=1S/C49H58N4O6/c1-10-31-33(12-3)48-47(37-19-15-14-18-30(37)24-46(56)59-9)49-34(13-4)32(11-2)41(53-49)26-39-29(6)36(21-17-23-45(55)58-8)43(51-39)27-42-35(20-16-22-44(54)57-7)28(5)38(50-42)25-40(31)52-48/h14-15,18-19,25-27,50,53H,10-13,16-17,20-24H2,1-9H3/b38-25-,39-26-,40-25-,41-26-,42-27-,43-27-,48-47-,49-47-.
What are the key properties of methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate?
methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate has a molecular weight of 799.02 g/mol, XLogP of 10.63, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate is sourced from PubChem (CID 173488074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).