ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

C38H44N4O4 — CID 6852453

About ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 6852453) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 6852453
• Molecular Formula: C38H44N4O4
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.34
• IUPAC Name: ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
• SMILES: C=Cc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1C=C)=C\c1[nH]c(c(CCC(=O)OCC)c1C)/C=c1\[nH]/c(c(C)c1CCC(=O)OCC)=C\2
• InChI: InChI=1S/C38H44N4O4/c1-9-25-21(5)29-17-30-23(7)27(13-15-37(43)45-11-3)35(41-30)20-36-28(14-16-38(44)46-12-4)24(8)32(42-36)19-34-26(10-2)22(6)31(40-34)18-33(25)39-29/h9-10,17-20,39-42H,1-2,11-16H2,3-8H3/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-
• InChIKey: UPYVEHWJYFKNJX-LHPWBCDESA-N
• XLogP: 4.14
• TPSA: 115.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (CID 6852453) is ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c2[nH]c(c1C)/C=c1\[nH]/c(c(C)c1C=C)=C\c1[nH]c(c(CCC(=O)OCC)c1C)/C=c1\[nH]/c(c(C)c1CCC(=O)OCC)=C\2.

What is the InChIKey of ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is UPYVEHWJYFKNJX-LHPWBCDESA-N. The full InChI is InChI=1S/C38H44N4O4/c1-9-25-21(5)29-17-30-23(7)27(13-15-37(43)45-11-3)35(41-30)20-36-28(14-16-38(44)46-12-4)24(8)32(42-36)19-34-26(10-2)22(6)31(40-34)18-33(25)39-29/h9-10,17-20,39-42H,1-2,11-16H2,3-8H3/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-.

What are the key properties of ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 620.79 g/mol, XLogP of 4.14, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 6852453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).