3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid

C35H36N4O5 — CID 163160872

About 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid

3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 163160872) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 163160872
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C(O)CC(=O)OC)C(CCC(=O)O)=C3C
• InChI: InChI=1S/C35H36N4O5/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/h8-9,12-15,32,37,39-40H,1-2,10-11,16H2,3-7H3,(H,41,42)/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-
• InChIKey: GOTHLLOKSSQMQV-PUBUSIHGSA-N
• XLogP: 7.08
• TPSA: 141.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid (CID 163160872) is 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid is C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C(O)CC(=O)OC)C(CCC(=O)O)=C3C.

What is the InChIKey of 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is GOTHLLOKSSQMQV-PUBUSIHGSA-N. The full InChI is InChI=1S/C35H36N4O5/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/h8-9,12-15,32,37,39-40H,1-2,10-11,16H2,3-7H3,(H,41,42)/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-.

What are the key properties of 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid?

3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 592.70 g/mol, XLogP of 7.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 163160872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).