3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid

C37H42N4O3 — CID 177091608

About 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid

3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 177091608) has the molecular formula C37H42N4O3 and a molecular weight of 590.77 g/mol. Its IUPAC name is 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 177091608
• Molecular Formula: C37H42N4O3
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.33
• IUPAC Name: 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid
• SMILES: C=CC1=C(C)C2Cc3[nH]c(c(C)c3C=C)/C=c3\[nH]/c(c(CCC(=O)C(C)C)c3C)=C\C3=N/C(=C\C1=N2)C(C)=C3CCC(=O)O
• InChI: InChI=1S/C37H42N4O3/c1-9-24-20(5)28-15-29-22(7)26(11-13-36(42)19(3)4)34(40-29)18-35-27(12-14-37(43)44)23(8)31(41-35)17-33-25(10-2)21(6)30(39-33)16-32(24)38-28/h9-10,15,17-19,30,38,40H,1-2,11-14,16H2,3-8H3,(H,43,44)/b29-15-,31-17-,34-18-
• InChIKey: CYFQIBCDDMOFIQ-DXJOJOHXSA-N
• XLogP: 5.77
• TPSA: 110.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 177091608) is 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid is C=CC1=C(C)C2Cc3[nH]c(c(C)c3C=C)/C=c3\[nH]/c(c(CCC(=O)C(C)C)c3C)=C\C3=N/C(=C\C1=N2)C(C)=C3CCC(=O)O.

What is the InChIKey of 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

The InChIKey is CYFQIBCDDMOFIQ-DXJOJOHXSA-N. The full InChI is InChI=1S/C37H42N4O3/c1-9-24-20(5)28-15-29-22(7)26(11-13-36(42)19(3)4)34(40-29)18-35-27(12-14-37(43)44)23(8)31(41-35)17-33-25(10-2)21(6)30(39-33)16-32(24)38-28/h9-10,15,17-19,30,38,40H,1-2,11-14,16H2,3-8H3,(H,43,44)/b29-15-,31-17-,34-18-.

What are the key properties of 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid?

3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 590.77 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4Z,15Z,19Z)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(4-methyl-3-oxopentyl)-9,10,23,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 177091608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).