ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate

C54H46N6O5 — CID 136805897

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)CC(=O)OCC
InChIInChI=1S/C54H46N6O5/c1-3-64-49(62)33-60(34-50(63)65-4-2)32-48(61)55-39-22-20-38(21-23-39)54-46-30-28-44(58-46)52(36-16-10-6-11-17-36)42-26-24-40(56-42)51(35-14-8-5-9-15-35)41-25-27-43(57-41)53(37-18-12-7-13-19-37)45-29-31-47(54)59-45/h5-31,56,59H,3-4,32-34H2,1-2H3,(H,55,61)/b51-40-,51-41-,52-42-,52-44-,53-43-,53-45-,54-46-,54-47-
InChIKeyOXZNTNNDVNYOLS-LGJSZTJXSA-N
MW859.00 g/mol
LogP10.69
Rot. Bonds13

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate (PubChem CID 136805897) has the molecular formula C54H46N6O5 and a molecular weight of 859.00 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate
PubChem CID136805897
Molecular FormulaC54H46N6O5
Molecular Weight859.00 g/mol
Exact Mass858.35
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)CC(=O)OCC
InChIInChI=1S/C54H46N6O5/c1-3-64-49(62)33-60(34-50(63)65-4-2)32-48(61)55-39-22-20-38(21-23-39)54-46-30-28-44(58-46)52(36-16-10-6-11-17-36)42-26-24-40(56-42)51(35-14-8-5-9-15-35)41-25-27-43(57-41)53(37-18-12-7-13-19-37)45-29-31-47(54)59-45/h5-31,56,59H,3-4,32-34H2,1-2H3,(H,55,61)/b51-40-,51-41-,52-42-,52-44-,53-43-,53-45-,54-46-,54-47-
InChIKeyOXZNTNNDVNYOLS-LGJSZTJXSA-N
XLogP10.69
TPSA142.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.00
LogP ≤ 510.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate with MolForge

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Related Compounds

2-[carboxymethyl-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetic acid
CID 136805905
2-amino-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]acetamide
CID 136884117
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethoxy]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
CID 101180420
ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
CID 102393326
4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide
CID 10887120
4-oxo-4-[4-[10,15,20-tris[4-(3-carboxypropanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]butanoic acid
CID 102386285
N-[4-[10,15,20-tris[4-(octanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]octanamide
CID 136810655
N-[4-[10,15,20-tris[4-(hexadecanoylamino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]hexadecanamide
CID 136826487
N-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]dodecanamide
CID 135978112
ethyl 2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)acetate
CID 136810706
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate (CID 136805897) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate is CCOC(=O)CN(CC(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)CC(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate?
The InChIKey is OXZNTNNDVNYOLS-LGJSZTJXSA-N. The full InChI is InChI=1S/C54H46N6O5/c1-3-64-49(62)33-60(34-50(63)65-4-2)32-48(61)55-39-22-20-38(21-23-39)54-46-30-28-44(58-46)52(36-16-10-6-11-17-36)42-26-24-40(56-42)51(35-14-8-5-9-15-35)41-25-27-43(57-41)53(37-18-12-7-13-19-37)45-29-31-47(54)59-45/h5-31,56,59H,3-4,32-34H2,1-2H3,(H,55,61)/b51-40-,51-41-,52-42-,52-44-,53-43-,53-45-,54-46-,54-47-.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate has a molecular weight of 859.00 g/mol, XLogP of 10.69, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate is sourced from PubChem (CID 136805897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).