methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate

C34H36N4O5 — CID 135432117

IUPACmethyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=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/C34H36N4O5/c1-17-12-22-13-26-18(2)23(8-10-32(40)42-6)29(36-26)16-30-24(9-11-33(41)43-7)19(3)27(37-30)15-28-20(4)34(21(5)39)31(38-28)14-25(17)35-22/h12-16,35,39H,8-11H2,1-7H3/b22-13-,25-14-,27-15-,29-16-,34-21-
InChIKeyITVYLHUTMOMRCT-YZVIBWOHSA-N
MW580.69 g/mol
LogP4.67
Rot. Bonds6

About methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate

methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate (PubChem CID 135432117) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
PubChem CID135432117
Molecular FormulaC34H36N4O5
Molecular Weight580.69 g/mol
Exact Mass580.27
IUPAC Namemethyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=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/C34H36N4O5/c1-17-12-22-13-26-18(2)23(8-10-32(40)42-6)29(36-26)16-30-24(9-11-33(41)43-7)19(3)27(37-30)15-28-20(4)34(21(5)39)31(38-28)14-25(17)35-22/h12-16,35,39H,8-11H2,1-7H3/b22-13-,25-14-,27-15-,29-16-,34-21-
InChIKeyITVYLHUTMOMRCT-YZVIBWOHSA-N
XLogP4.67
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate (CID 135432117) is methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate is COC(=O)CCC1=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-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
The InChIKey is ITVYLHUTMOMRCT-YZVIBWOHSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-17-12-22-13-26-18(2)23(8-10-32(40)42-6)29(36-26)16-30-24(9-11-33(41)43-7)19(3)27(37-30)15-28-20(4)34(21(5)39)31(38-28)14-25(17)35-22/h12-16,35,39H,8-11H2,1-7H3/b22-13-,25-14-,27-15-,29-16-,34-21-.
What are the key properties of methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate has a molecular weight of 580.69 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8Z)-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135432117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).