methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate

C47H49ClN4O3 — CID 11331674

About methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate

methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate (PubChem CID 11331674) has the molecular formula C47H49ClN4O3 and a molecular weight of 753.39 g/mol. Its IUPAC name is methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate
• PubChem CID: 11331674
• Molecular Formula: C47H49ClN4O3
• Molecular Weight: 753.39 g/mol
• Exact Mass: 752.35
• IUPAC Name: methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate
• SMILES: CCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccc(C(=O)OC)cc3)c3[nH]c(cc4nc(c(-c5ccc(OC)cc5)c1n2)C(CCCl)=C4C)c(C)c3CC
• InChI: InChI=1S/C47H49ClN4O3/c1-10-33-25(4)37-23-38-27(6)35(12-3)45(51-38)42(30-17-19-32(54-8)20-18-30)46-36(21-22-48)28(7)40(52-46)24-39-26(5)34(11-2)44(50-39)41(43(33)49-37)29-13-15-31(16-14-29)47(53)55-9/h13-20,23-24,49-50H,10-12,21-22H2,1-9H3/b37-23-,38-23-,39-24-,40-24-,43-41-,44-41-,45-42-,46-42-
• InChIKey: CBHFWQDVXXMNGU-HLGYMJBZSA-N
• XLogP: 12.09
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.39
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate?

The IUPAC name of methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate (CID 11331674) is methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate.

What is the SMILES notation for methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate?

The canonical SMILES for methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate is CCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccc(C(=O)OC)cc3)c3[nH]c(cc4nc(c(-c5ccc(OC)cc5)c1n2)C(CCCl)=C4C)c(C)c3CC.

What is the InChIKey of methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate?

The InChIKey is CBHFWQDVXXMNGU-HLGYMJBZSA-N. The full InChI is InChI=1S/C47H49ClN4O3/c1-10-33-25(4)37-23-38-27(6)35(12-3)45(51-38)42(30-17-19-32(54-8)20-18-30)46-36(21-22-48)28(7)40(52-46)24-39-26(5)34(11-2)44(50-39)41(43(33)49-37)29-13-15-31(16-14-29)47(53)55-9/h13-20,23-24,49-50H,10-12,21-22H2,1-9H3/b37-23-,38-23-,39-24-,40-24-,43-41-,44-41-,45-42-,46-42-.

What are the key properties of methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate?

methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate has a molecular weight of 753.39 g/mol, XLogP of 12.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 11331674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).