ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate

C35H44N4O5 — CID 71110479

IUPACethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate
SMILESCCOC(=O)c1c(CC)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(CC)c4C1OC(C)O1)CC3(C)C
InChIInChI=1S/C35H44N4O5/c1-10-20-22-14-27-35(7,8)17-25(38-27)31(41-9)30-29(33-43-18(4)44-33)21(11-2)23(39-30)15-26-34(5,6)16-19(36-26)13-24(37-22)28(20)32(40)42-12-3/h13-15,18,33,37,39H,10-12,16-17H2,1-9H3/b19-13-,22-14-,23-15-,24-13-,26-15-,27-14-,31-25+,31-30+
InChIKeyYKRJOQYOHJXBSY-AHXBUBAISA-N
MW600.76 g/mol
LogP7.06
Rot. Bonds6

About ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate

ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate (PubChem CID 71110479) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate
PubChem CID71110479
Molecular FormulaC35H44N4O5
Molecular Weight600.76 g/mol
Exact Mass600.33
IUPAC Nameethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate
SMILESCCOC(=O)c1c(CC)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(CC)c4C1OC(C)O1)CC3(C)C
InChIInChI=1S/C35H44N4O5/c1-10-20-22-14-27-35(7,8)17-25(38-27)31(41-9)30-29(33-43-18(4)44-33)21(11-2)23(39-30)15-26-34(5,6)16-19(36-26)13-24(37-22)28(20)32(40)42-12-3/h13-15,18,33,37,39H,10-12,16-17H2,1-9H3/b19-13-,22-14-,23-15-,24-13-,26-15-,27-14-,31-25+,31-30+
InChIKeyYKRJOQYOHJXBSY-AHXBUBAISA-N
XLogP7.06
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
The IUPAC name of ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate (CID 71110479) is ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate.
What is the SMILES notation for ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
The canonical SMILES for ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate is CCOC(=O)c1c(CC)c2cc3nc(c(OC)c4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(CC)c4C1OC(C)O1)CC3(C)C.
What is the InChIKey of ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
The InChIKey is YKRJOQYOHJXBSY-AHXBUBAISA-N. The full InChI is InChI=1S/C35H44N4O5/c1-10-20-22-14-27-35(7,8)17-25(38-27)31(41-9)30-29(33-43-18(4)44-33)21(11-2)23(39-30)15-26-34(5,6)16-19(36-26)13-24(37-22)28(20)32(40)42-12-3/h13-15,18,33,37,39H,10-12,16-17H2,1-9H3/b19-13-,22-14-,23-15-,24-13-,26-15-,27-14-,31-25+,31-30+.
What are the key properties of ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate?
ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate has a molecular weight of 600.76 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate is sourced from PubChem (CID 71110479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).