3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid

C32H34N4O2 — CID 101337124

IUPAC3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid
SMILESC=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(c(C)c1n2)C(C)=C5C)c(C)c4CCC(=O)O)c(C)c3C
InChIInChI=1S/C32H34N4O2/c1-9-22-19(6)28-12-24-15(2)16(3)25(33-24)14-29-23(10-11-30(37)38)20(7)27(34-29)13-26-17(4)18(5)31(35-26)21(8)32(22)36-28/h9,12-14,33-34H,1,10-11H2,2-8H3,(H,37,38)/b24-12-,25-14-,26-13-,27-13-,28-12-,29-14-,31-21-,32-21-
InChIKeyFQWLAKRTMKALIB-IPLHATKGSA-N
MW506.65 g/mol
LogP7.63
Rot. Bonds4

About 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid

3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid (PubChem CID 101337124) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid
PubChem CID101337124
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC Name3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid
SMILESC=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(c(C)c1n2)C(C)=C5C)c(C)c4CCC(=O)O)c(C)c3C
InChIInChI=1S/C32H34N4O2/c1-9-22-19(6)28-12-24-15(2)16(3)25(33-24)14-29-23(10-11-30(37)38)20(7)27(34-29)13-26-17(4)18(5)31(35-26)21(8)32(22)36-28/h9,12-14,33-34H,1,10-11H2,2-8H3,(H,37,38)/b24-12-,25-14-,26-13-,27-13-,28-12-,29-14-,31-21-,32-21-
InChIKeyFQWLAKRTMKALIB-IPLHATKGSA-N
XLogP7.63
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 101477515
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-8-ethyl-3,13,17-trimethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173478654
tris(3-[18-(2-carboxylatoethyl)-10-chloro-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate);bis(iron(3+))
CID 173085547
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3-[18-(2-carboxyethyl)-13-ethenyl-8-ethyl-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
CID 163674518
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413
[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium
CID 10462617
methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10699601
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-13-[(2R)-thiiran-2-yl]-8-[(2S)-thiiran-2-yl]-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 135567236
3-[13,18-bis(2-carboxyethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoic acid
CID 20849163

Frequently Asked Questions

What is the IUPAC name of 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid?
The IUPAC name of 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid (CID 101337124) is 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid.
What is the SMILES notation for 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid?
The canonical SMILES for 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid is C=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(c(C)c1n2)C(C)=C5C)c(C)c4CCC(=O)O)c(C)c3C.
What is the InChIKey of 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid?
The InChIKey is FQWLAKRTMKALIB-IPLHATKGSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-9-22-19(6)28-12-24-15(2)16(3)25(33-24)14-29-23(10-11-30(37)38)20(7)27(34-29)13-26-17(4)18(5)31(35-26)21(8)32(22)36-28/h9,12-14,33-34H,1,10-11H2,2-8H3,(H,37,38)/b24-12-,25-14-,26-13-,27-13-,28-12-,29-14-,31-21-,32-21-.
What are the key properties of 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid?
3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid has a molecular weight of 506.65 g/mol, XLogP of 7.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-ethenyl-3,7,8,10,13,17,18-heptamethyl-21,24-dihydroporphyrin-2-yl)propanoic acid is sourced from PubChem (CID 101337124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).