3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid

C37H36N4O4 — CID 70418385

IUPAC3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4c(C)cc(cc5[nH]c(cc1n2)cc5C)n4Cc1ccccc1)C(C)=C3CCC(=O)O
InChIInChI=1S/C37H36N4O4/c1-21-14-26-16-31-23(3)28(10-12-36(42)43)33(39-31)18-34-29(11-13-37(44)45)24(4)32(40-34)19-35-22(2)15-27(17-30(21)38-26)41(35)20-25-8-6-5-7-9-25/h5-9,14-19,38H,10-13,20H2,1-4H3,(H,42,43)(H,44,45)/b26-16-,27-17-,30-17-,31-16-,32-19-,33-18-,34-18-,35-19-
InChIKeyTXDTYPSHSQRXHO-KVHJVMGFSA-N
MW600.72 g/mol
LogP8.04
Rot. Bonds8

About 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid

3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid (PubChem CID 70418385) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid
PubChem CID70418385
Molecular FormulaC37H36N4O4
Molecular Weight600.72 g/mol
Exact Mass600.27
IUPAC Name3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)c2cc3nc(cc4c(C)cc(cc5[nH]c(cc1n2)cc5C)n4Cc1ccccc1)C(C)=C3CCC(=O)O
InChIInChI=1S/C37H36N4O4/c1-21-14-26-16-31-23(3)28(10-12-36(42)43)33(39-31)18-34-29(11-13-37(44)45)24(4)32(40-34)19-35-22(2)15-27(17-30(21)38-26)41(35)20-25-8-6-5-7-9-25/h5-9,14-19,38H,10-13,20H2,1-4H3,(H,42,43)(H,44,45)/b26-16-,27-17-,30-17-,31-16-,32-19-,33-18-,34-18-,35-19-
InChIKeyTXDTYPSHSQRXHO-KVHJVMGFSA-N
XLogP8.04
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid (CID 70418385) is 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3nc(cc4c(C)cc(cc5[nH]c(cc1n2)cc5C)n4Cc1ccccc1)C(C)=C3CCC(=O)O.
What is the InChIKey of 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid?
The InChIKey is TXDTYPSHSQRXHO-KVHJVMGFSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-21-14-26-16-31-23(3)28(10-12-36(42)43)33(39-31)18-34-29(11-13-37(44)45)24(4)32(40-34)19-35-22(2)15-27(17-30(21)38-26)41(35)20-25-8-6-5-7-9-25/h5-9,14-19,38H,10-13,20H2,1-4H3,(H,42,43)(H,44,45)/b26-16-,27-17-,30-17-,31-16-,32-19-,33-18-,34-18-,35-19-.
What are the key properties of 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid?
3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid has a molecular weight of 600.72 g/mol, XLogP of 8.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[22-benzyl-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 70418385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).