4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one

C37H44N4O2 — CID 91552377

IUPAC4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
SMILESC=Cc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CCC)=Cc1[nH]c(c(CCC(C)=O)c1C)C=c1[nH]c(c(C)c1CCC(C)=O)=C2
InChIInChI=1S/C37H44N4O2/c1-9-11-27-23(6)30-16-31-24(7)28(14-12-20(3)42)36(40-31)19-37-29(15-13-21(4)43)25(8)33(41-37)17-34-26(10-2)22(5)32(38-34)18-35(27)39-30/h10,16-19,38-41H,2,9,11-15H2,1,3-8H3
InChIKeyJTKQJXBFPUOJIG-UHFFFAOYSA-N
MW576.79 g/mol
LogP4.50
Rot. Bonds9

About 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one

4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one (PubChem CID 91552377) has the molecular formula C37H44N4O2 and a molecular weight of 576.79 g/mol. Its IUPAC name is 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
PubChem CID91552377
Molecular FormulaC37H44N4O2
Molecular Weight576.79 g/mol
Exact Mass576.35
IUPAC Name4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
SMILESC=Cc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CCC)=Cc1[nH]c(c(CCC(C)=O)c1C)C=c1[nH]c(c(C)c1CCC(C)=O)=C2
InChIInChI=1S/C37H44N4O2/c1-9-11-27-23(6)30-16-31-24(7)28(14-12-20(3)42)36(40-31)19-37-29(15-13-21(4)43)25(8)33(41-37)17-34-26(10-2)22(5)32(38-34)18-35(27)39-30/h10,16-19,38-41H,2,9,11-15H2,1,3-8H3
InChIKeyJTKQJXBFPUOJIG-UHFFFAOYSA-N
XLogP4.50
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.79
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
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
2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
CID 54105715
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate
CID 91338028
2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropyl-21,22,23,24-tetrahydroporphyrin
CID 54269707
methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 54011745
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438
3-[14-(2-carboxyethyl)-5,20-bis(ethenyl)-4,9,15,19-tetramethyl-2-oxa-22,23,24-triaza-21-azoniapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),3,5,7,9,11,13,15,17,19-decaen-10-yl]propanoic acid
CID 102404366
3-[(6S,9Z,15Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,6,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 5326437
methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 91284067

Frequently Asked Questions

What is the IUPAC name of 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one?
The IUPAC name of 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one (CID 91552377) is 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one.
What is the SMILES notation for 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one?
The canonical SMILES for 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one is C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CCC)=Cc1[nH]c(c(CCC(C)=O)c1C)C=c1[nH]c(c(C)c1CCC(C)=O)=C2.
What is the InChIKey of 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one?
The InChIKey is JTKQJXBFPUOJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O2/c1-9-11-27-23(6)30-16-31-24(7)28(14-12-20(3)42)36(40-31)19-37-29(15-13-21(4)43)25(8)33(41-37)17-34-26(10-2)22(5)32(38-34)18-35(27)39-30/h10,16-19,38-41H,2,9,11-15H2,1,3-8H3.
What are the key properties of 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one?
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one has a molecular weight of 576.79 g/mol, XLogP of 4.50, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one is sourced from PubChem (CID 91552377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).