5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid

C60H46N4O8 — CID 155639669

IUPAC5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid
SMILESO=C(O)CCCCOc1ccc2c(c1)C1(N=c3/c(=C4/C(=O)C(c5ccc6cccc7c6c5NC5(N7)c6ccccc6-c6ccc(OCCCCC(=O)O)cc65)=C4O)ccc4cccc(c34)N1)c1ccccc1-2
InChIInChI=1S/C60H46N4O8/c65-49(66)19-5-7-29-71-35-23-27-39-37-13-1-3-15-43(37)59(45(39)31-35)61-47-17-9-11-33-21-25-41(55(63-59)51(33)47)53-57(69)54(58(53)70)42-26-22-34-12-10-18-48-52(34)56(42)64-60(62-48)44-16-4-2-14-38(44)40-28-24-36(32-46(40)60)72-30-8-6-20-50(67)68/h1-4,9-18,21-28,31-32,61-63,69H,5-8,19-20,29-30H2,(H,65,66)(H,67,68)/b54-42+
InChIKeyBSKLHLADGRTQKH-ORVKXHLWSA-N
MW951.05 g/mol
LogP10.61
Rot. Bonds13

About 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid

5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid (PubChem CID 155639669) has the molecular formula C60H46N4O8 and a molecular weight of 951.05 g/mol. Its IUPAC name is 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid
PubChem CID155639669
Molecular FormulaC60H46N4O8
Molecular Weight951.05 g/mol
Exact Mass950.33
IUPAC Name5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid
SMILESO=C(O)CCCCOc1ccc2c(c1)C1(N=c3/c(=C4/C(=O)C(c5ccc6cccc7c6c5NC5(N7)c6ccccc6-c6ccc(OCCCCC(=O)O)cc65)=C4O)ccc4cccc(c34)N1)c1ccccc1-2
InChIInChI=1S/C60H46N4O8/c65-49(66)19-5-7-29-71-35-23-27-39-37-13-1-3-15-43(37)59(45(39)31-35)61-47-17-9-11-33-21-25-41(55(63-59)51(33)47)53-57(69)54(58(53)70)42-26-22-34-12-10-18-48-52(34)56(42)64-60(62-48)44-16-4-2-14-38(44)40-28-24-36(32-46(40)60)72-30-8-6-20-50(67)68/h1-4,9-18,21-28,31-32,61-63,69H,5-8,19-20,29-30H2,(H,65,66)(H,67,68)/b54-42+
InChIKeyBSKLHLADGRTQKH-ORVKXHLWSA-N
XLogP10.61
TPSA178.81 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.05
LogP ≤ 510.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid with MolForge

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Related Compounds

4-[4-(2-hydroxy-4-oxo-3-spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-ylcyclobut-2-en-1-ylidene)spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxybutane-1-sulfonic acid
CID 158030054
N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide
CID 164779955
5-[4-[3-[2'-(5-acetamido-5-oxopentoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxy-N-acetylpentanamide;N-ethyl-5-[4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanamide;5-[4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxy-N-(2,2,2-trifluoroethyl)pentanamide;N-[5-[4-[2-hydroxy-4-oxo-3-[2'-[5-(2,2,2-trifluoroethylamino)pentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]cyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentyl]methanesulfonamide
CID 165022186
bis([2-[2-[3-[6-(2-acetyloxy-2-phenylacetyl)imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] acetate);N-[2-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide;[2-[2-[3-[6-[2-[3-(dimethylamino)propanoyloxy]-2-phenylacetyl]imino-3-methyl-4-pyrrolidin-1-ylcyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-4-methyl-5-pyrrolidin-1-ylanilino]-2-oxo-1-phenylethyl] 3-(dimethylamino)propanoate;3-[2-[4-[3-[2'-[2-[dimethyl(3-sulfonatopropyl)azaniumyl]ethoxy]spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate;methanesulfonic acid
CID 163772364
2-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-dodecylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one;3-hydroxy-2-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-(4-octoxyphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]cyclobut-2-en-1-one
CID 160938254
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
6-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxyhexanoic acid
CID 59492967
5-[9-[difluoro(phosphanyl)methyl]-9-hydroxyfluoren-2-yl]oxypentanoic acid
CID 143972678
(4E)-3-hydroxy-2-[3'-methyl-5'-(trifluoromethyl)spiro[1,3-dihydroperimidine-2,1'-cyclohexane]-4-yl]-4-[3'-methyl-5'-(trifluoromethyl)spiro[1H-perimidine-2,1'-cyclohexane]-4-ylidene]cyclobut-2-en-1-one
CID 159771736
7-naphthalen-2-yloxyhept-1-en-2-ol;7-phenoxyheptanoic acid
CID 142555258
3-[4-[12-[2-hydroxy-3-[3-[4-(3-methoxypropoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-oxocyclobut-2-en-1-ylidene]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1,5,7,9(13),10-pentaen-3-yl]phenoxy]propyl 2-[4-[[4-(2-oxopropyl)phenyl]methyl]phenyl]acetate
CID 158505569
5-[2-(4-naphthalen-2-yloxybutoxy)-9H-fluoren-9-yl]pentanoic acid
CID 143490688

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid?
The IUPAC name of 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid (CID 155639669) is 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid.
What is the SMILES notation for 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid?
The canonical SMILES for 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid is O=C(O)CCCCOc1ccc2c(c1)C1(N=c3/c(=C4/C(=O)C(c5ccc6cccc7c6c5NC5(N7)c6ccccc6-c6ccc(OCCCCC(=O)O)cc65)=C4O)ccc4cccc(c34)N1)c1ccccc1-2.
What is the InChIKey of 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid?
The InChIKey is BSKLHLADGRTQKH-ORVKXHLWSA-N. The full InChI is InChI=1S/C60H46N4O8/c65-49(66)19-5-7-29-71-35-23-27-39-37-13-1-3-15-43(37)59(45(39)31-35)61-47-17-9-11-33-21-25-41(55(63-59)51(33)47)53-57(69)54(58(53)70)42-26-22-34-12-10-18-48-52(34)56(42)64-60(62-48)44-16-4-2-14-38(44)40-28-24-36(32-46(40)60)72-30-8-6-20-50(67)68/h1-4,9-18,21-28,31-32,61-63,69H,5-8,19-20,29-30H2,(H,65,66)(H,67,68)/b54-42+.
What are the key properties of 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid?
5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid has a molecular weight of 951.05 g/mol, XLogP of 10.61, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3E)-3-[2'-(4-carboxybutoxy)spiro[1H-perimidine-2,9'-fluorene]-4-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]spiro[1,3-dihydroperimidine-2,9'-fluorene]-2'-yl]oxypentanoic acid is sourced from PubChem (CID 155639669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).