methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

C35H40N4O2 — CID 123182289

IUPACmethyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OC)C=c1[nH]c(c(C)c1C=C)=C2
InChIInChI=1S/C35H40N4O2/c1-9-12-25-21(6)28-15-27-19(4)23(10-2)31(36-27)16-29-20(5)24(11-3)32(37-29)17-30-22(7)26(13-14-35(40)41-8)34(39-30)18-33(25)38-28/h10-11,15-18,36-39H,2-3,9,12-14H2,1,4-8H3
InChIKeyIWJMERUVFOKMMX-UHFFFAOYSA-N
MW548.73 g/mol
LogP4.21
Rot. Bonds7

About methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 123182289) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
PubChem CID123182289
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC Namemethyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OC)C=c1[nH]c(c(C)c1C=C)=C2
InChIInChI=1S/C35H40N4O2/c1-9-12-25-21(6)28-15-27-19(4)23(10-2)31(36-27)16-29-20(5)24(11-3)32(37-29)17-30-22(7)26(13-14-35(40)41-8)34(39-30)18-33(25)38-28/h10-11,15-18,36-39H,2-3,9,12-14H2,1,4-8H3
InChIKeyIWJMERUVFOKMMX-UHFFFAOYSA-N
XLogP4.21
TPSA89.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

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
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
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
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
2,18-bis(3-bromopropyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin
CID 54105715
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 124525670
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
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
methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 57221166
3-[(23S,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
CID 125136807
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54171118

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (CID 123182289) is methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OC)C=c1[nH]c(c(C)c1C=C)=C2.
What is the InChIKey of methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is IWJMERUVFOKMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c1-9-12-25-21(6)28-15-27-19(4)23(10-2)31(36-27)16-29-20(5)24(11-3)32(37-29)17-30-22(7)26(13-14-35(40)41-8)34(39-30)18-33(25)38-28/h10-11,15-18,36-39H,2-3,9,12-14H2,1,4-8H3.
What are the key properties of methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 548.73 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 123182289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).