methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate

C39H40N4O4 — CID 10652224

IUPACmethyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3nc(c(-c4ccc(C)cc4)c4nc(cc5[nH]c(cc1[nH]2)c(CC(=O)OC)c5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C39H40N4O4/c1-19-10-12-26(13-11-19)37-38-22(4)20(2)29(42-38)16-31-24(6)27(14-35(44)46-8)33(40-31)18-34-28(15-36(45)47-9)25(7)32(41-34)17-30-21(3)23(5)39(37)43-30/h10-13,16-18,40-41H,14-15H2,1-9H3/b29-16-,30-17-,31-16-,32-17-,33-18-,34-18-,38-37-,39-37-
InChIKeyWPKSMNIOJYNXOR-AOFIYHGUSA-N
MW628.77 g/mol
LogP8.24
Rot. Bonds5

About methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate

methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate (PubChem CID 10652224) has the molecular formula C39H40N4O4 and a molecular weight of 628.77 g/mol. Its IUPAC name is methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate
PubChem CID10652224
Molecular FormulaC39H40N4O4
Molecular Weight628.77 g/mol
Exact Mass628.30
IUPAC Namemethyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate
SMILESCOC(=O)Cc1c(C)c2cc3nc(c(-c4ccc(C)cc4)c4nc(cc5[nH]c(cc1[nH]2)c(CC(=O)OC)c5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C39H40N4O4/c1-19-10-12-26(13-11-19)37-38-22(4)20(2)29(42-38)16-31-24(6)27(14-35(44)46-8)33(40-31)18-34-28(15-36(45)47-9)25(7)32(41-34)17-30-21(3)23(5)39(37)43-30/h10-13,16-18,40-41H,14-15H2,1-9H3/b29-16-,30-17-,31-16-,32-17-,33-18-,34-18-,38-37-,39-37-
InChIKeyWPKSMNIOJYNXOR-AOFIYHGUSA-N
XLogP8.24
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate with MolForge

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Related Compounds

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
2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin
CID 12074461
methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate
CID 177458242
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-[10-[3,5-bis[(3,5-dimethylphenyl)methoxy]phenyl]-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 101270557
3-[18-(2-carboxyethyl)-10-ethyl-3,7,8,12,13,17-hexamethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 101477515
4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid
CID 101041340
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-[18-(3-methoxy-3-oxopropyl)-3,7,8,12,13,17,23-heptamethyl-10-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyethoxy]phenyl]-21,24-dihydroporphyrin-23-ium-2-yl]propanoate
CID 163299698
methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate
CID 11657888
5'-(13,17-dihexyl-2,3,7,8,12,18-hexamethyl-23,24-dihydroporphyrin-5-yl)spiro[1,3-dihydrocyclopenta[b]naphthalene-2,2'-1,3-dihydroindene]-4,9-dione
CID 14080119
methyl 7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 14843735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate?
The IUPAC name of methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate (CID 10652224) is methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate.
What is the SMILES notation for methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate?
The canonical SMILES for methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate is COC(=O)Cc1c(C)c2cc3nc(c(-c4ccc(C)cc4)c4nc(cc5[nH]c(cc1[nH]2)c(CC(=O)OC)c5C)C(C)=C4C)C(C)=C3C.
What is the InChIKey of methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate?
The InChIKey is WPKSMNIOJYNXOR-AOFIYHGUSA-N. The full InChI is InChI=1S/C39H40N4O4/c1-19-10-12-26(13-11-19)37-38-22(4)20(2)29(42-38)16-31-24(6)27(14-35(44)46-8)33(40-31)18-34-28(15-36(45)47-9)25(7)32(41-34)17-30-21(3)23(5)39(37)43-30/h10-13,16-18,40-41H,14-15H2,1-9H3/b29-16-,30-17-,31-16-,32-17-,33-18-,34-18-,38-37-,39-37-.
What are the key properties of methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate?
methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate has a molecular weight of 628.77 g/mol, XLogP of 8.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate is sourced from PubChem (CID 10652224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).