4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate

C66H70N8O13 — CID 158650932

IUPAC4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate
SMILESCC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.CCN(CCOC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H34N4O6.C17H18O4.C16H18N4O3/c1-3-36(28-12-8-26(9-13-28)34-35-27-10-14-29(15-11-27)37(41)42)22-23-43-32(40)20-21-33(2,24-4-16-30(38)17-5-24)25-6-18-31(39)19-7-25;1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13;1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h4-19,38-39H,3,20-23H2,1-2H3;2-9,18-19H,10-11H2,1H3,(H,20,21);3-10,21H,2,11-12H2,1H3/b35-34+;;18-17+
InChIKeyIBNVQONTKBKNLF-REAIPNEQSA-N
MW1183.33 g/mol
LogP14.67
Rot. Bonds25

About 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate

4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate (PubChem CID 158650932) has the molecular formula C66H70N8O13 and a molecular weight of 1183.33 g/mol. Its IUPAC name is 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate.

Molecular Properties

Compound Name4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate
PubChem CID158650932
Molecular FormulaC66H70N8O13
Molecular Weight1183.33 g/mol
Exact Mass1182.51
IUPAC Name4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate
SMILESCC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.CCN(CCOC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H34N4O6.C17H18O4.C16H18N4O3/c1-3-36(28-12-8-26(9-13-28)34-35-27-10-14-29(15-11-27)37(41)42)22-23-43-32(40)20-21-33(2,24-4-16-30(38)17-5-24)25-6-18-31(39)19-7-25;1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13;1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h4-19,38-39H,3,20-23H2,1-2H3;2-9,18-19H,10-11H2,1H3,(H,20,21);3-10,21H,2,11-12H2,1H3/b35-34+;;18-17+
InChIKeyIBNVQONTKBKNLF-REAIPNEQSA-N
XLogP14.67
TPSA306.95 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.33
LogP ≤ 514.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 158565238
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
CID 11069071
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
2-[4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]ethanol
CID 141406177
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate
CID 11803412
1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl] 3-cyanopentane-1,3,5-tricarboxylate;[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-isocyanoacetate
CID 160878449
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
(2S)-2-[[(2S)-2-[[(2S)-2-[[5-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-methylbutanoic acid
CID 101149718
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethanol
CID 19702708
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
CID 134222535

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate?
The IUPAC name of 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate (CID 158650932) is 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate.
What is the SMILES notation for 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate?
The canonical SMILES for 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate is CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1.CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.CCN(CCOC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate?
The InChIKey is IBNVQONTKBKNLF-REAIPNEQSA-N. The full InChI is InChI=1S/C33H34N4O6.C17H18O4.C16H18N4O3/c1-3-36(28-12-8-26(9-13-28)34-35-27-10-14-29(15-11-27)37(41)42)22-23-43-32(40)20-21-33(2,24-4-16-30(38)17-5-24)25-6-18-31(39)19-7-25;1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13;1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h4-19,38-39H,3,20-23H2,1-2H3;2-9,18-19H,10-11H2,1H3,(H,20,21);3-10,21H,2,11-12H2,1H3/b35-34+;;18-17+.
What are the key properties of 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate?
4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate has a molecular weight of 1183.33 g/mol, XLogP of 14.67, 25 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-hydroxyphenyl)pentanoic acid;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol;2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4,4-bis(4-hydroxyphenyl)pentanoate is sourced from PubChem (CID 158650932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).