methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate

C36H33F5N4O4 — CID 15432413

IUPACmethyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(C(F)=C(F)F)c4C)c(C=C(F)F)c3C
InChIInChI=1S/C36H33F5N4O4/c1-16-20(7-9-32(46)48-5)27-15-28-21(8-10-33(47)49-6)17(2)25(43-28)14-30-34(35(39)36(40)41)19(4)26(45-30)13-29-22(11-31(37)38)18(3)24(44-29)12-23(16)42-27/h11-15,44-45H,7-10H2,1-6H3/b23-12-,24-12-,25-14-,26-13-,27-15-,28-15-,29-13-,30-14-
InChIKeyARICMEDDWOQJFI-NGXFDERJSA-N
MW680.67 g/mol
LogP9.47
Rot. Bonds8

About methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 15432413) has the molecular formula C36H33F5N4O4 and a molecular weight of 680.67 g/mol. Its IUPAC name is methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate
PubChem CID15432413
Molecular FormulaC36H33F5N4O4
Molecular Weight680.67 g/mol
Exact Mass680.24
IUPAC Namemethyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(C(F)=C(F)F)c4C)c(C=C(F)F)c3C
InChIInChI=1S/C36H33F5N4O4/c1-16-20(7-9-32(46)48-5)27-15-28-21(8-10-33(47)49-6)17(2)25(43-28)14-30-34(35(39)36(40)41)19(4)26(45-30)13-29-22(11-31(37)38)18(3)24(44-29)12-23(16)42-27/h11-15,44-45H,7-10H2,1-6H3/b23-12-,24-12-,25-14-,26-13-,27-15-,28-15-,29-13-,30-14-
InChIKeyARICMEDDWOQJFI-NGXFDERJSA-N
XLogP9.47
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.67
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate 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-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 15432408
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-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
methyl 3-[18-(3-methoxy-3-oxopropyl)-8,13-bis[1-(4-methoxyphenyl)ethenyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 11411895
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-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035
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-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 22213623
methyl 3-[8,13,20-tribenzoyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 10919972
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
disilver;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 87265351

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate (CID 15432413) is methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate is COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(C(F)=C(F)F)c4C)c(C=C(F)F)c3C.
What is the InChIKey of methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate?
The InChIKey is ARICMEDDWOQJFI-NGXFDERJSA-N. The full InChI is InChI=1S/C36H33F5N4O4/c1-16-20(7-9-32(46)48-5)27-15-28-21(8-10-33(47)49-6)17(2)25(43-28)14-30-34(35(39)36(40)41)19(4)26(45-30)13-29-22(11-31(37)38)18(3)24(44-29)12-23(16)42-27/h11-15,44-45H,7-10H2,1-6H3/b23-12-,24-12-,25-14-,26-13-,27-15-,28-15-,29-13-,30-14-.
What are the key properties of methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate?
methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 680.67 g/mol, XLogP of 9.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-13-(1,2,2-trifluoroethenyl)-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 15432413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).