3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid

C35H34N4O5 — CID 135788821

About 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid

3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid (PubChem CID 135788821) has the molecular formula C35H34N4O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid
• PubChem CID: 135788821
• Molecular Formula: C35H34N4O5
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.25
• IUPAC Name: 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[nH]c(/c(=C(\O)CC(=O)OC)c3C)=C\C3=N/C(=C\2)C(C)=C3CCC(=O)O)C(C=C)=C1C
• InChI: InChI=1S/C35H34N4O5/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24/h8-9,12-15,39-40H,1-2,10-11,16H2,3-7H3,(H,41,42)/b25-12-,28-13-,29-14-,31-15-,35-32-
• InChIKey: XDPLPCNMEINAFJ-QFPYNGBNSA-N
• XLogP: 5.01
• TPSA: 136.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid (CID 135788821) is 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[nH]c(/c(=C(\O)CC(=O)OC)c3C)=C\C3=N/C(=C\2)C(C)=C3CCC(=O)O)C(C=C)=C1C.

What is the InChIKey of 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid?

The InChIKey is XDPLPCNMEINAFJ-QFPYNGBNSA-N. The full InChI is InChI=1S/C35H34N4O5/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24/h8-9,12-15,39-40H,1-2,10-11,16H2,3-7H3,(H,41,42)/b25-12-,28-13-,29-14-,31-15-,35-32-.

What are the key properties of 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid?

3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid has a molecular weight of 590.68 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 135788821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).