methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

C34H34F2N4O4 — CID 15432408

About methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 15432408) has the molecular formula C34H34F2N4O4 and a molecular weight of 600.67 g/mol. Its IUPAC name is methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 15432408
• Molecular Formula: C34H34F2N4O4
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.25
• IUPAC Name: methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(C)c2cc3cc(C)c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(C)c4C=C(F)F)[nH]3
• InChI: InChI=1S/C34H34F2N4O4/c1-17-11-21-12-26-18(2)22(7-9-33(41)43-5)29(38-26)16-30-23(8-10-34(42)44-6)19(3)27(39-30)15-28-20(4)24(13-32(35)36)31(40-28)14-25(17)37-21/h11-16,37,40H,7-10H2,1-6H3/b21-12-,25-14-,26-12-,27-15-,28-15-,29-16-,30-16-,31-14-
• InChIKey: FJKSIDKKFXHVJQ-GECPCNFXSA-N
• XLogP: 7.94
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (CID 15432408) is methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is COC(=O)CCC1=C(C)c2cc3cc(C)c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)OC)=C5C)c(C)c4C=C(F)F)[nH]3.

What is the InChIKey of methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The InChIKey is FJKSIDKKFXHVJQ-GECPCNFXSA-N. The full InChI is InChI=1S/C34H34F2N4O4/c1-17-11-21-12-26-18(2)22(7-9-33(41)43-5)29(38-26)16-30-23(8-10-34(42)44-6)19(3)27(39-30)15-28-20(4)24(13-32(35)36)31(40-28)14-25(17)37-21/h11-16,37,40H,7-10H2,1-6H3/b21-12-,25-14-,26-12-,27-15-,28-15-,29-16-,30-16-,31-14-.

What are the key properties of methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 600.67 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8-(2,2-difluoroethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 15432408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).