8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate

C33H42N4O2 — CID 168897602

IUPAC8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate
SMILESCCC(=O)OC.CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)CC4C)c(C)c3CC
InChIInChI=1S/C29H34N4.C4H8O2/c1-8-20-18(6)27-14-29-21(9-2)17(5)26(32-29)12-22-15(3)10-24(30-22)19(7)25-11-16(4)23(31-25)13-28(20)33-27;1-3-4(5)6-2/h11-15,32-33H,8-10H2,1-7H3;3H2,1-2H3/b22-12-,23-13-,24-19-,25-19-,26-12-,27-14-,28-13-,29-14-;
InChIKeyXGNDLQCJCCGDHR-MMAYSNIXSA-N
MW526.73 g/mol
LogP7.84
Rot. Bonds3

About 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate

8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate (PubChem CID 168897602) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate.

Molecular Properties

Compound Name8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate
PubChem CID168897602
Molecular FormulaC33H42N4O2
Molecular Weight526.73 g/mol
Exact Mass526.33
IUPAC Name8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate
SMILESCCC(=O)OC.CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)CC4C)c(C)c3CC
InChIInChI=1S/C29H34N4.C4H8O2/c1-8-20-18(6)27-14-29-21(9-2)17(5)26(32-29)12-22-15(3)10-24(30-22)19(7)25-11-16(4)23(31-25)13-28(20)33-27;1-3-4(5)6-2/h11-15,32-33H,8-10H2,1-7H3;3H2,1-2H3/b22-12-,23-13-,24-19-,25-19-,26-12-,27-14-,28-13-,29-14-;
InChIKeyXGNDLQCJCCGDHR-MMAYSNIXSA-N
XLogP7.84
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.73
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate
CID 168897432
sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate
CID 168897623
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;N,N-dimethylpropanamide
CID 168897576
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propan-1-amine
CID 168897552
8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin
CID 168897295
methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648599
(6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol
CID 168897332
4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid
CID 174067364
13-ethyl-8-(methoxymethyl)-7,12,17,20-tetramethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
CID 168897356
20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid;propanoic acid
CID 171648546
2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid
CID 171648571
ethane;3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 168897628

Frequently Asked Questions

What is the IUPAC name of 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate?
The IUPAC name of 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate (CID 168897602) is 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate.
What is the SMILES notation for 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate?
The canonical SMILES for 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate is CCC(=O)OC.CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)CC4C)c(C)c3CC.
What is the InChIKey of 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate?
The InChIKey is XGNDLQCJCCGDHR-MMAYSNIXSA-N. The full InChI is InChI=1S/C29H34N4.C4H8O2/c1-8-20-18(6)27-14-29-21(9-2)17(5)26(32-29)12-22-15(3)10-24(30-22)19(7)25-11-16(4)23(31-25)13-28(20)33-27;1-3-4(5)6-2/h11-15,32-33H,8-10H2,1-7H3;3H2,1-2H3/b22-12-,23-13-,24-19-,25-19-,26-12-,27-14-,28-13-,29-14-;.
What are the key properties of 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate?
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate has a molecular weight of 526.73 g/mol, XLogP of 7.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate is sourced from PubChem (CID 168897602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).