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

C33H34N4O5 — CID 135415076

IUPACmethyl 3-[(8E)-8-(hydroxymethylidene)-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\O)C(=N3)/C=c3\[nH]/c(cc3C)=C\C3=N/C(=C\C1=N2)C(CCC(=O)OC)=C3C
InChIInChI=1S/C33H34N4O5/c1-17-11-21-12-26-18(2)22(7-9-32(39)41-5)29(35-26)15-30-23(8-10-33(40)42-6)19(3)27(36-30)14-28-20(4)24(16-38)31(37-28)13-25(17)34-21/h11-16,34,38H,7-10H2,1-6H3/b21-12-,24-16+,25-13-,27-14-,29-15-
InChIKeyHRXKIGMBGZXFJI-LQABTTHOSA-N
MW566.66 g/mol
LogP4.28
Rot. Bonds6

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

methyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate (PubChem CID 135415076) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
PubChem CID135415076
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Namemethyl 3-[(8E)-8-(hydroxymethylidene)-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\O)C(=N3)/C=c3\[nH]/c(cc3C)=C\C3=N/C(=C\C1=N2)C(CCC(=O)OC)=C3C
InChIInChI=1S/C33H34N4O5/c1-17-11-21-12-26-18(2)22(7-9-32(39)41-5)29(35-26)15-30-23(8-10-33(40)42-6)19(3)27(36-30)14-28-20(4)24(16-38)31(37-28)13-25(17)34-21/h11-16,34,38H,7-10H2,1-6H3/b21-12-,24-16+,25-13-,27-14-,29-15-
InChIKeyHRXKIGMBGZXFJI-LQABTTHOSA-N
XLogP4.28
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 54.28
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-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate (CID 135415076) is methyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(8E)-8-(hydroxymethylidene)-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\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-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
The InChIKey is HRXKIGMBGZXFJI-LQABTTHOSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-17-11-21-12-26-18(2)22(7-9-32(39)41-5)29(35-26)15-30-23(8-10-33(40)42-6)19(3)27(36-30)14-28-20(4)24(16-38)31(37-28)13-25(17)34-21/h11-16,34,38H,7-10H2,1-6H3/b21-12-,24-16+,25-13-,27-14-,29-15-.
What are the key properties of methyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
methyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate has a molecular weight of 566.66 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8E)-8-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135415076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).