3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid

C35H36N4O3 — CID 174141427

IUPAC3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(C)=O)=C4C)c(C)c3C=C
InChIInChI=1S/C35H36N4O3/c1-8-23-19(4)27-14-28-21(6)25(11-10-18(3)40)33(38-28)17-34-26(12-13-35(41)42)22(7)30(39-34)16-32-24(9-2)20(5)29(37-32)15-31(23)36-27/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,41,42)/b27-14-,28-14-,29-15-,30-16-,31-15-,32-16-,33-17-,34-17-
InChIKeyWAHAAVXCOUSEID-SRKXXRNDSA-N
MW560.70 g/mol
LogP8.31
Rot. Bonds8

About 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 174141427) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
PubChem CID174141427
Molecular FormulaC35H36N4O3
Molecular Weight560.70 g/mol
Exact Mass560.28
IUPAC Name3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(C)=O)=C4C)c(C)c3C=C
InChIInChI=1S/C35H36N4O3/c1-8-23-19(4)27-14-28-21(6)25(11-10-18(3)40)33(38-28)17-34-26(12-13-35(41)42)22(7)30(39-34)16-32-24(9-2)20(5)29(37-32)15-31(23)36-27/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,41,42)/b27-14-,28-14-,29-15-,30-16-,31-15-,32-16-,33-17-,34-17-
InChIKeyWAHAAVXCOUSEID-SRKXXRNDSA-N
XLogP8.31
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 174141427) is 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(C)=O)=C4C)c(C)c3C=C.
What is the InChIKey of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is WAHAAVXCOUSEID-SRKXXRNDSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-8-23-19(4)27-14-28-21(6)25(11-10-18(3)40)33(38-28)17-34-26(12-13-35(41)42)22(7)30(39-34)16-32-24(9-2)20(5)29(37-32)15-31(23)36-27/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,41,42)/b27-14-,28-14-,29-15-,30-16-,31-15-,32-16-,33-17-,34-17-.
What are the key properties of 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid?
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 560.70 g/mol, XLogP of 8.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 174141427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).