methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate

C34H38N4O5 — CID 173467895

IUPACmethyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate
SMILESCOOCCCC1=C(C)/C2=C/C3=C(C)C(=C(C)O)C(=N3)/C=c3\[nH]/c(cc3C)=C\C3=N/C(=C\C1=N2)C(CCC(=O)OC)=C3C
InChIInChI=1S/C34H38N4O5/c1-18-13-23-14-27-20(3)25(10-11-33(40)41-6)31(36-27)17-30-24(9-8-12-43-42-7)19(2)28(37-30)16-29-21(4)34(22(5)39)32(38-29)15-26(18)35-23/h13-17,35,39H,8-12H2,1-7H3/b23-14-,26-15-,28-16-,31-17-,34-22?
InChIKeyQREOPKJCPXWDIA-YBKXJFMWSA-N
MW582.70 g/mol
LogP5.08
Rot. Bonds8

About methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate

methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate (PubChem CID 173467895) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate
PubChem CID173467895
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Namemethyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate
SMILESCOOCCCC1=C(C)/C2=C/C3=C(C)C(=C(C)O)C(=N3)/C=c3\[nH]/c(cc3C)=C\C3=N/C(=C\C1=N2)C(CCC(=O)OC)=C3C
InChIInChI=1S/C34H38N4O5/c1-18-13-23-14-27-20(3)25(10-11-33(40)41-6)31(36-27)17-30-24(9-8-12-43-42-7)19(2)28(37-30)16-29-21(4)34(22(5)39)32(38-29)15-26(18)35-23/h13-17,35,39H,8-12H2,1-7H3/b23-14-,26-15-,28-16-,31-17-,34-22?
InChIKeyQREOPKJCPXWDIA-YBKXJFMWSA-N
XLogP5.08
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,4 Diacetyl deuteroporphyrin IX dimethyl ester
CID 135421865
Phylloerythrin
CID 107940
2,4-Diacetyl deuteroporphyrin IX dimethyl ester
CID 135432131
nickelous methyl 3-[(5Z,10Z,14Z,19Z)-7,12-diacetyl-18-(3-methoxy-3-oxo-propyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoate
CID 135484757
3-Phorbinepropanoic acid, 3,4-didehydro-9,14-diethyl-4,8,13,18-tetramethyl-20-oxo, methyl ester
CID 141837
3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid
CID 135510646
Cytoporphyrin
CID 135533978
3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid
CID 3578
methyl 3-[(7E)-7-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-23H-porphyrin-2-yl]propanoate
CID 135404285
methyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
CID 135415076
methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
CID 135432117
methyl 3-[(8Z)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
CID 135507700

Frequently Asked Questions

What is the IUPAC name of methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate (CID 173467895) is methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate is COOCCCC1=C(C)/C2=C/C3=C(C)C(=C(C)O)C(=N3)/C=c3\[nH]/c(cc3C)=C\C3=N/C(=C\C1=N2)C(CCC(=O)OC)=C3C.
What is the InChIKey of methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate?
The InChIKey is QREOPKJCPXWDIA-YBKXJFMWSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-18-13-23-14-27-20(3)25(10-11-33(40)41-6)31(36-27)17-30-24(9-8-12-43-42-7)19(2)28(37-30)16-29-21(4)34(22(5)39)32(38-29)15-26(18)35-23/h13-17,35,39H,8-12H2,1-7H3/b23-14-,26-15-,28-16-,31-17-,34-22?.
What are the key properties of methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate?
methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate has a molecular weight of 582.70 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 173467895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).