4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid

C81H60O15 — CID 90245131

IUPAC4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid
SMILESCc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(OCCOC(=O)c3cc(-c4ccc(C(=O)OCCOc5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-c6ccc(OCCOC(=O)C7CC=CCC7C(=O)O)cc65)c(C(=O)O)c4)ccc3C(=O)O)cc21
InChIInChI=1S/C81H60O15/c1-46-22-28-56-52-12-4-8-18-66(52)80(70(56)40-46)67-19-9-5-13-53(67)57-31-25-49(43-71(57)80)93-36-39-96-79(90)65-42-48(23-29-61(65)75(84)85)47-24-30-63(64(41-47)76(86)87)78(89)95-38-35-92-51-27-33-59-55-15-7-11-21-69(55)81(73(59)45-51)68-20-10-6-14-54(68)58-32-26-50(44-72(58)81)91-34-37-94-77(88)62-17-3-2-16-60(62)74(82)83/h2-15,18-33,40-45,60,62H,16-17,34-39H2,1H3,(H,82,83)(H,84,85)(H,86,87)
InChIKeyXLSJMSXLOMWABZ-UHFFFAOYSA-N
MW1273.36 g/mol
LogP14.81
Rot. Bonds19

About 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid

4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid (PubChem CID 90245131) has the molecular formula C81H60O15 and a molecular weight of 1273.36 g/mol. Its IUPAC name is 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid
PubChem CID90245131
Molecular FormulaC81H60O15
Molecular Weight1273.36 g/mol
Exact Mass1272.39
IUPAC Name4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid
SMILESCc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(OCCOC(=O)c3cc(-c4ccc(C(=O)OCCOc5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-c6ccc(OCCOC(=O)C7CC=CCC7C(=O)O)cc65)c(C(=O)O)c4)ccc3C(=O)O)cc21
InChIInChI=1S/C81H60O15/c1-46-22-28-56-52-12-4-8-18-66(52)80(70(56)40-46)67-19-9-5-13-53(67)57-31-25-49(43-71(57)80)93-36-39-96-79(90)65-42-48(23-29-61(65)75(84)85)47-24-30-63(64(41-47)76(86)87)78(89)95-38-35-92-51-27-33-59-55-15-7-11-21-69(55)81(73(59)45-51)68-20-10-6-14-54(68)58-32-26-50(44-72(58)81)91-34-37-94-77(88)62-17-3-2-16-60(62)74(82)83/h2-15,18-33,40-45,60,62H,16-17,34-39H2,1H3,(H,82,83)(H,84,85)(H,86,87)
InChIKeyXLSJMSXLOMWABZ-UHFFFAOYSA-N
XLogP14.81
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.36
LogP ≤ 514.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid?
The IUPAC name of 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid (CID 90245131) is 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid?
The canonical SMILES for 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid is Cc1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(OCCOC(=O)c3cc(-c4ccc(C(=O)OCCOc5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-c6ccc(OCCOC(=O)C7CC=CCC7C(=O)O)cc65)c(C(=O)O)c4)ccc3C(=O)O)cc21.
What is the InChIKey of 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid?
The InChIKey is XLSJMSXLOMWABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H60O15/c1-46-22-28-56-52-12-4-8-18-66(52)80(70(56)40-46)67-19-9-5-13-53(67)57-31-25-49(43-71(57)80)93-36-39-96-79(90)65-42-48(23-29-61(65)75(84)85)47-24-30-63(64(41-47)76(86)87)78(89)95-38-35-92-51-27-33-59-55-15-7-11-21-69(55)81(73(59)45-51)68-20-10-6-14-54(68)58-32-26-50(44-72(58)81)91-34-37-94-77(88)62-17-3-2-16-60(62)74(82)83/h2-15,18-33,40-45,60,62H,16-17,34-39H2,1H3,(H,82,83)(H,84,85)(H,86,87).
What are the key properties of 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid?
4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid has a molecular weight of 1273.36 g/mol, XLogP of 14.81, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-[2-[[2-[2-(6-carboxycyclohex-3-ene-1-carbonyl)oxyethoxy]-9,9'-spirobi[fluorene]-2'-yl]oxy]ethoxycarbonyl]phenyl]-2-[2-[(2-methyl-9,9'-spirobi[fluorene]-2'-yl)oxy]ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 90245131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).