ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid

C111H142N10O16 — CID 162003313

IUPACethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(-n2[nH]c(=O)c3ccccc32)cc1.CCOC(=O)c1ccc(-n2nc(Oc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1.CCOC(=O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.Cc1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H17N3O5.C22H18N2O3.C20H14N2O3.C16H14N2O3.C7H7NO2.12C2H6/c1-2-29-22(26)15-7-9-16(10-8-15)24-20-6-4-3-5-19(20)21(23-24)30-18-13-11-17(12-14-18)25(27)28;1-2-26-22(25)16-12-14-17(15-13-16)24-20-11-7-6-10-19(20)21(23-24)27-18-8-4-3-5-9-18;23-20(24)14-10-12-15(13-11-14)22-18-9-5-4-8-17(18)19(21-22)25-16-6-2-1-3-7-16;1-2-21-16(20)11-7-9-12(10-8-11)18-14-6-4-3-5-13(14)15(19)17-18;1-6-2-4-7(5-3-6)8(9)10;12*1-2/h3-14H,2H2,1H3;3-15H,2H2,1H3;1-13H,(H,23,24);3-10H,2H2,1H3,(H,17,19);2-5H,1H3;12*1-2H3
InChIKeyYSMSRWVEMVZMAN-UHFFFAOYSA-N
MW1872.41 g/mol
LogP31.13
Rot. Bonds19

About ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid

ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid (PubChem CID 162003313) has the molecular formula C111H142N10O16 and a molecular weight of 1872.41 g/mol. Its IUPAC name is ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid.

Molecular Properties

Compound Nameethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid
PubChem CID162003313
Molecular FormulaC111H142N10O16
Molecular Weight1872.41 g/mol
Exact Mass1871.06
IUPAC Nameethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(-n2[nH]c(=O)c3ccccc32)cc1.CCOC(=O)c1ccc(-n2nc(Oc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1.CCOC(=O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.Cc1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H17N3O5.C22H18N2O3.C20H14N2O3.C16H14N2O3.C7H7NO2.12C2H6/c1-2-29-22(26)15-7-9-16(10-8-15)24-20-6-4-3-5-19(20)21(23-24)30-18-13-11-17(12-14-18)25(27)28;1-2-26-22(25)16-12-14-17(15-13-16)24-20-11-7-6-10-19(20)21(23-24)27-18-8-4-3-5-9-18;23-20(24)14-10-12-15(13-11-14)22-18-9-5-4-8-17(18)19(21-22)25-16-6-2-1-3-7-16;1-2-21-16(20)11-7-9-12(10-8-11)18-14-6-4-3-5-13(14)15(19)17-18;1-6-2-4-7(5-3-6)8(9)10;12*1-2/h3-14H,2H2,1H3;3-15H,2H2,1H3;1-13H,(H,23,24);3-10H,2H2,1H3,(H,17,19);2-5H,1H3;12*1-2H3
InChIKeyYSMSRWVEMVZMAN-UHFFFAOYSA-N
XLogP31.13
TPSA321.42 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.41
LogP ≤ 531.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid with MolForge

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Related Compounds

ethane;ethyl 4-aminobenzoate;ethyl 4-[2-(2-aminobenzoyl)hydrazinyl]benzoate;ethyl 4-hydrazinylbenzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;2-methylaniline;2-methylidene-1H-3,1-benzoxazin-4-one;4-(3-phenoxyindazol-1-yl)benzoic acid;phenylboronic acid;hydrochloride
CID 157214748
6-chloro-2-(4-methoxyphenyl)-1H-indazol-3-one;4-chloro-N-(4-methoxyphenyl)-2-nitrobenzamide;4-chloro-2-nitrobenzoic acid;4-(3,6-dichloroindazol-2-yl)phenol;2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]-1H-indazol-3-one;hydrochloride
CID 157606099
4-[3-(4-carbamoylphenyl)indazol-1-yl]benzoic acid;4-[1-(4-carboxyphenyl)indazol-3-yl]benzoic acid;[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium;4-[3-(4-methoxycarbonylphenyl)indazol-1-yl]benzoic acid;4-[6-methoxy-3-(4-methoxyphenyl)indazol-1-yl]benzoic acid;4-[1-(4-nitrosophenyl)-2H-indazol-1-ium-3-yl]benzoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;hydroxide;hydrate
CID 159524346
4-[3-(4-carbamoylphenyl)indazol-1-yl]benzoic acid;4-[1-(4-carboxyphenyl)indazol-3-yl]benzoic acid;[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium;4-[6-methoxy-3-(4-methoxyphenyl)indazol-1-yl]benzoic acid;4-[1-(4-nitrosophenyl)-2H-indazol-1-ium-3-yl]benzoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;hydroxide;hydrate
CID 160042586
4-(3-chloroindazol-2-yl)phenol;3-chloro-2-(4-methoxyphenyl)indazole;3-chloro-2-[4-(2-piperidin-1-ylethoxy)phenyl]indazole;2-(4-methoxyphenyl)-1H-indazol-3-one;N-(4-methoxyphenyl)-2-nitrobenzamide;2-nitrobenzoic acid
CID 160779905
4-[3-(4-carbamoylphenyl)indazol-1-yl]benzoic acid;4-[1-(4-carboxyphenyl)indazol-3-yl]benzoic acid;4-[1-(4-carboxyphenyl)indazol-3-yl]-N-hydroxybenzeneamine oxide;4-[3-(4-methoxycarbonylphenyl)indazol-1-yl]benzoic acid;4-[6-methoxy-3-(4-methoxyphenyl)indazol-1-yl]benzoic acid;4-[1-(4-nitrophenyl)indazol-3-yl]benzoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid
CID 161819672
4-[1-(4-carboxyphenyl)indazol-3-yl]benzoic acid;[4-[1-(4-carboxyphenyl)indazol-3-yl]phenyl]-oxidoazanium;4-[3-(4-methoxycarbonylphenyl)indazol-1-yl]benzoic acid;4-[6-methoxy-3-(4-methoxyphenyl)indazol-1-yl]benzoic acid;4-[1-(4-nitrosophenyl)-2H-indazol-1-ium-3-yl]benzoic acid;4-[3-(4-prop-2-enoxycarbonylphenyl)indazol-1-yl]benzoic acid;hydroxide;hydrate
CID 162086768

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid?
The IUPAC name of ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid (CID 162003313) is ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid.
What is the SMILES notation for ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid?
The canonical SMILES for ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCOC(=O)c1ccc(-n2[nH]c(=O)c3ccccc32)cc1.CCOC(=O)c1ccc(-n2nc(Oc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1.CCOC(=O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.Cc1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc(-n2nc(Oc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid?
The InChIKey is YSMSRWVEMVZMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5.C22H18N2O3.C20H14N2O3.C16H14N2O3.C7H7NO2.12C2H6/c1-2-29-22(26)15-7-9-16(10-8-15)24-20-6-4-3-5-19(20)21(23-24)30-18-13-11-17(12-14-18)25(27)28;1-2-26-22(25)16-12-14-17(15-13-16)24-20-11-7-6-10-19(20)21(23-24)27-18-8-4-3-5-9-18;23-20(24)14-10-12-15(13-11-14)22-18-9-5-4-8-17(18)19(21-22)25-16-6-2-1-3-7-16;1-2-21-16(20)11-7-9-12(10-8-11)18-14-6-4-3-5-13(14)15(19)17-18;1-6-2-4-7(5-3-6)8(9)10;12*1-2/h3-14H,2H2,1H3;3-15H,2H2,1H3;1-13H,(H,23,24);3-10H,2H2,1H3,(H,17,19);2-5H,1H3;12*1-2H3.
What are the key properties of ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid?
ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid has a molecular weight of 1872.41 g/mol, XLogP of 31.13, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[3-(4-nitrophenoxy)indazol-1-yl]benzoate;ethyl 4-(3-oxo-2H-indazol-1-yl)benzoate;ethyl 4-(3-phenoxyindazol-1-yl)benzoate;1-methyl-4-nitrobenzene;4-(3-phenoxyindazol-1-yl)benzoic acid is sourced from PubChem (CID 162003313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).