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

C36H37F3N4O5 — CID 10746938

IUPACmethyl 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
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)O)c3C
InChIInChI=1S/C36H37F3N4O5/c1-16-21(8-10-31(45)47-6)27-15-28-22(9-11-32(46)48-7)17(2)24(41-28)13-30-34(35(37)36(38)39)19(4)26(43-30)14-29-33(20(5)44)18(3)25(42-29)12-23(16)40-27/h12-15,20,42-44H,8-11H2,1-7H3/b23-12-,24-13-,25-12-,26-14-,27-15-,28-15-,29-14-,30-13-
InChIKeyBUHVZHSJCBBFBN-MCELICPGSA-N
MW662.71 g/mol
LogP8.29
Rot. Bonds8

About 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

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 (PubChem CID 10746938) has the molecular formula C36H37F3N4O5 and a molecular weight of 662.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10746938
Molecular FormulaC36H37F3N4O5
Molecular Weight662.71 g/mol
Exact Mass662.27
IUPAC Namemethyl 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
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)O)c3C
InChIInChI=1S/C36H37F3N4O5/c1-16-21(8-10-31(45)47-6)27-15-28-22(9-11-32(46)48-7)17(2)24(41-28)13-30-34(35(37)36(38)39)19(4)26(43-30)14-29-33(20(5)44)18(3)25(42-29)12-23(16)40-27/h12-15,20,42-44H,8-11H2,1-7H3/b23-12-,24-13-,25-12-,26-14-,27-15-,28-15-,29-14-,30-13-
InChIKeyBUHVZHSJCBBFBN-MCELICPGSA-N
XLogP8.29
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.71
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
3-[18-(2-carboxyethyl)-8,13-bis[(1R)-1-hydroxyethyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 7129833
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;chromium
CID 87265189
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium
CID 87265126
3-[18-(2-carboxylatoethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;nickel(2+)
CID 87265171
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
sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury
CID 173140938
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-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene)
CID 67887958
3-[18-(2-carboxyethyl)-7-(1-hydroxyethyl)-12-(1-methoxyethyl)-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 171688032
methyl 3-[18-(3-formyloxypropyl)-7,12-bis(1-methoxyethyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 58091956

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)O)c3C.
What is the InChIKey of 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?
The InChIKey is BUHVZHSJCBBFBN-MCELICPGSA-N. The full InChI is InChI=1S/C36H37F3N4O5/c1-16-21(8-10-31(45)47-6)27-15-28-22(9-11-32(46)48-7)17(2)24(41-28)13-30-34(35(37)36(38)39)19(4)26(43-30)14-29-33(20(5)44)18(3)25(42-29)12-23(16)40-27/h12-15,20,42-44H,8-11H2,1-7H3/b23-12-,24-13-,25-12-,26-14-,27-15-,28-15-,29-14-,30-13-.
What are the key properties of 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?
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 has a molecular weight of 662.71 g/mol, XLogP of 8.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10746938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).