methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate

C32H35BrN4O2 — CID 23264045

IUPACmethyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
SMILESCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(CCC(=O)OC)=C4C)c(C)c3Br
InChIInChI=1S/C32H35BrN4O2/c1-8-20-17(4)25-14-30-32(33)19(6)26(37-30)12-23-18(5)22(10-11-31(38)39-7)29(36-23)15-28-21(9-2)16(3)24(34-28)13-27(20)35-25/h12-15,34,37H,8-11H2,1-7H3/b23-12-,24-13-,25-14-,26-12-,27-13-,28-15-,29-15-,30-14-
InChIKeyJGTRMWZETNSGJM-DMQUXRTFSA-N
MW587.56 g/mol
LogP8.48
Rot. Bonds5

About methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate

methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate (PubChem CID 23264045) has the molecular formula C32H35BrN4O2 and a molecular weight of 587.56 g/mol. Its IUPAC name is methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
PubChem CID23264045
Molecular FormulaC32H35BrN4O2
Molecular Weight587.56 g/mol
Exact Mass586.19
IUPAC Namemethyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate
SMILESCCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(CCC(=O)OC)=C4C)c(C)c3Br
InChIInChI=1S/C32H35BrN4O2/c1-8-20-17(4)25-14-30-32(33)19(6)26(37-30)12-23-18(5)22(10-11-31(38)39-7)29(36-23)15-28-21(9-2)16(3)24(34-28)13-27(20)35-25/h12-15,34,37H,8-11H2,1-7H3/b23-12-,24-13-,25-14-,26-12-,27-13-,28-15-,29-15-,30-14-
InChIKeyJGTRMWZETNSGJM-DMQUXRTFSA-N
XLogP8.48
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate with MolForge

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Related Compounds

methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 46222717
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
CID 10580588
methyl 3-[7,13-diethyl-10-heptyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10508854
tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(manganese(3+))
CID 173357328
3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate;manganese(2+)
CID 10054601
methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 11169988
18-(2-carboxyethyl)-8,12-diethyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-carboxylic acid
CID 56842004
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035
methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 23258165

Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate?
The IUPAC name of methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate (CID 23264045) is methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate?
The canonical SMILES for methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate is CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(CCC(=O)OC)=C4C)c(C)c3Br.
What is the InChIKey of methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate?
The InChIKey is JGTRMWZETNSGJM-DMQUXRTFSA-N. The full InChI is InChI=1S/C32H35BrN4O2/c1-8-20-17(4)25-14-30-32(33)19(6)26(37-30)12-23-18(5)22(10-11-31(38)39-7)29(36-23)15-28-21(9-2)16(3)24(34-28)13-27(20)35-25/h12-15,34,37H,8-11H2,1-7H3/b23-12-,24-13-,25-14-,26-12-,27-13-,28-15-,29-15-,30-14-.
What are the key properties of methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate?
methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate has a molecular weight of 587.56 g/mol, XLogP of 8.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-bromo-13,18-diethyl-3,7,12,17-tetramethyl-22,24-dihydroporphyrin-2-yl)propanoate is sourced from PubChem (CID 23264045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).