methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate

C36H41ClN4O4 — CID 46222717

About methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate

methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 46222717) has the molecular formula C36H41ClN4O4 and a molecular weight of 629.20 g/mol. Its IUPAC name is methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 46222717
• Molecular Formula: C36H41ClN4O4
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.28
• IUPAC Name: methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
• SMILES: CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)C(C)=C4CCCl)C(C)=C3CCC(=O)OC
• InChI: InChI=1S/C36H41ClN4O4/c1-8-23-19(2)29-16-32-24(9-11-35(42)44-6)21(4)30(41-32)17-33-26(13-14-37)22(5)28(39-33)15-27-20(3)25(10-12-36(43)45-7)34(40-27)18-31(23)38-29/h15-18,38,40H,8-14H2,1-7H3/b27-15-,28-15-,29-16-,30-17-,31-18-,32-16-,33-17-,34-18-
• InChIKey: MNCAYYVGCSQTGZ-FWVVMQMQSA-N
• XLogP: 8.04
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.20
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate (CID 46222717) is methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate is CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)C(C)=C4CCCl)C(C)=C3CCC(=O)OC.

What is the InChIKey of methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate?

The InChIKey is MNCAYYVGCSQTGZ-FWVVMQMQSA-N. The full InChI is InChI=1S/C36H41ClN4O4/c1-8-23-19(2)29-16-32-24(9-11-35(42)44-6)21(4)30(41-32)17-33-26(13-14-37)22(5)28(39-33)15-27-20(3)25(10-12-36(43)45-7)34(40-27)18-31(23)38-29/h15-18,38,40H,8-14H2,1-7H3/b27-15-,28-15-,29-16-,30-17-,31-18-,32-16-,33-17-,34-18-.

What are the key properties of methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate?

methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 629.20 g/mol, XLogP of 8.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 46222717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).