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

C53H55N4O8+ — CID 163299698

IUPACmethyl 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
SMILESCOC(=O)CCc1c(C)c2cc3nc(c(-c4ccc(OCCOc5ccc6c(C)cc(=O)oc6c5)cc4)c4[n+](C)c(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C53H54N4O8/c1-28-23-50(60)65-47-24-37(15-16-38(28)47)64-22-21-63-36-13-11-35(12-14-36)51-52-31(4)29(2)41(56-52)25-42-33(6)39(17-19-48(58)61-9)44(54-42)26-45-40(18-20-49(59)62-10)34(7)43(55-45)27-46-30(3)32(5)53(51)57(46)8/h11-16,23-27H,17-22H2,1-10H3,(H,54,55,56)/p+1/b41-25-,42-25-,43-27-,44-26-,45-26-,46-27-,52-51-,53-51-
InChIKeyRBXSVYHMUIZMMF-RCYSJLOBSA-O
MW876.04 g/mol
LogP10.01
Rot. Bonds12

About 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

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 (PubChem CID 163299698) has the molecular formula C53H55N4O8+ and a molecular weight of 876.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID163299698
Molecular FormulaC53H55N4O8+
Molecular Weight876.04 g/mol
Exact Mass875.40
IUPAC Namemethyl 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
SMILESCOC(=O)CCc1c(C)c2cc3nc(c(-c4ccc(OCCOc5ccc6c(C)cc(=O)oc6c5)cc4)c4[n+](C)c(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C53H54N4O8/c1-28-23-50(60)65-47-24-37(15-16-38(28)47)64-22-21-63-36-13-11-35(12-14-36)51-52-31(4)29(2)41(56-52)25-42-33(6)39(17-19-48(58)61-9)44(54-42)26-45-40(18-20-49(59)62-10)34(7)43(55-45)27-46-30(3)32(5)53(51)57(46)8/h11-16,23-27H,17-22H2,1-10H3,(H,54,55,56)/p+1/b41-25-,42-25-,43-27-,44-26-,45-26-,46-27-,52-51-,53-51-
InChIKeyRBXSVYHMUIZMMF-RCYSJLOBSA-O
XLogP10.01
TPSA149.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.04
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
methyl 3-[10-(2,5-dimethoxyphenyl)-7,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 10700129
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 10063752
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 9246390
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCc1c(C)c2cc3nc(c(-c4ccc(OCCOc5ccc6c(C)cc(=O)oc6c5)cc4)c4[n+](C)c(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5C)C(C)=C4C)C(C)=C3C.
What is the InChIKey of 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?
The InChIKey is RBXSVYHMUIZMMF-RCYSJLOBSA-O. The full InChI is InChI=1S/C53H54N4O8/c1-28-23-50(60)65-47-24-37(15-16-38(28)47)64-22-21-63-36-13-11-35(12-14-36)51-52-31(4)29(2)41(56-52)25-42-33(6)39(17-19-48(58)61-9)44(54-42)26-45-40(18-20-49(59)62-10)34(7)43(55-45)27-46-30(3)32(5)53(51)57(46)8/h11-16,23-27H,17-22H2,1-10H3,(H,54,55,56)/p+1/b41-25-,42-25-,43-27-,44-26-,45-26-,46-27-,52-51-,53-51-.
What are the key properties of 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?
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 has a molecular weight of 876.04 g/mol, XLogP of 10.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163299698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).