cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride

C72H72ClF3N6O10 — CID 159136211

IUPACcyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride
SMILESC.C1=CCC=CC1.Cl.Nc1ccc(OCc2ccccc2)cc1.O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1.O=C(Nc1ccc(O)cc1)C1(C(=O)Nc2ccc(F)cc2)CC1.O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C24H21FN2O3.C17H15FN2O3.C13H13NO.C11H10FNO3.C6H8.CH4.ClH/c25-18-6-8-19(9-7-18)26-22(28)24(14-15-24)23(29)27-20-10-12-21(13-11-20)30-16-17-4-2-1-3-5-17;18-11-1-3-12(4-2-11)19-15(22)17(9-10-17)16(23)20-13-5-7-14(21)8-6-13;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;12-7-1-3-8(4-2-7)13-9(14)11(5-6-11)10(15)16;1-2-4-6-5-3-1;;/h1-13H,14-16H2,(H,26,28)(H,27,29);1-8,21H,9-10H2,(H,19,22)(H,20,23);1-9H,10,14H2;1-4H,5-6H2,(H,13,14)(H,15,16);1-2,5-6H,3-4H2;1H4;1H
InChIKeyLCLAIJRYHUEDJE-UHFFFAOYSA-N
MW1273.85 g/mol
LogP15.08
Rot. Bonds17

About cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride

cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride (PubChem CID 159136211) has the molecular formula C72H72ClF3N6O10 and a molecular weight of 1273.85 g/mol. Its IUPAC name is cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride.

Molecular Properties

Compound Namecyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride
PubChem CID159136211
Molecular FormulaC72H72ClF3N6O10
Molecular Weight1273.85 g/mol
Exact Mass1272.50
IUPAC Namecyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride
SMILESC.C1=CCC=CC1.Cl.Nc1ccc(OCc2ccccc2)cc1.O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1.O=C(Nc1ccc(O)cc1)C1(C(=O)Nc2ccc(F)cc2)CC1.O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C24H21FN2O3.C17H15FN2O3.C13H13NO.C11H10FNO3.C6H8.CH4.ClH/c25-18-6-8-19(9-7-18)26-22(28)24(14-15-24)23(29)27-20-10-12-21(13-11-20)30-16-17-4-2-1-3-5-17;18-11-1-3-12(4-2-11)19-15(22)17(9-10-17)16(23)20-13-5-7-14(21)8-6-13;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;12-7-1-3-8(4-2-7)13-9(14)11(5-6-11)10(15)16;1-2-4-6-5-3-1;;/h1-13H,14-16H2,(H,26,28)(H,27,29);1-8,21H,9-10H2,(H,19,22)(H,20,23);1-9H,10,14H2;1-4H,5-6H2,(H,13,14)(H,15,16);1-2,5-6H,3-4H2;1H4;1H
InChIKeyLCLAIJRYHUEDJE-UHFFFAOYSA-N
XLogP15.08
TPSA247.51 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.85
LogP ≤ 515.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride with MolForge

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Related Compounds

4-fluoroaniline;1-[(3-fluoro-4-phenylmethoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 66669817
1-N-(4-phenylmethoxyphenyl)-1-N'-propan-2-ylcyclopropane-1,1-dicarboxamide
CID 108970545
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 113214398
3-(4-fluoroanilino)-N-(4-phenylmethoxyphenyl)propanamide
CID 109037756
1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 144712460
1-[[4-(pyridin-2-ylmethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 166284946
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
4-phenylmethoxyaniline
CID 159966727
1-methoxy-4-methyl-N-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
CID 100707919
4-(2-fluorophenyl)-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 100682380
1-N'-(3,4-difluorophenyl)-1-N-(4-ethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983187

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride?
The IUPAC name of cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride (CID 159136211) is cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride.
What is the SMILES notation for cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride?
The canonical SMILES for cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride is C.C1=CCC=CC1.Cl.Nc1ccc(OCc2ccccc2)cc1.O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1.O=C(Nc1ccc(O)cc1)C1(C(=O)Nc2ccc(F)cc2)CC1.O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride?
The InChIKey is LCLAIJRYHUEDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3.C17H15FN2O3.C13H13NO.C11H10FNO3.C6H8.CH4.ClH/c25-18-6-8-19(9-7-18)26-22(28)24(14-15-24)23(29)27-20-10-12-21(13-11-20)30-16-17-4-2-1-3-5-17;18-11-1-3-12(4-2-11)19-15(22)17(9-10-17)16(23)20-13-5-7-14(21)8-6-13;14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;12-7-1-3-8(4-2-7)13-9(14)11(5-6-11)10(15)16;1-2-4-6-5-3-1;;/h1-13H,14-16H2,(H,26,28)(H,27,29);1-8,21H,9-10H2,(H,19,22)(H,20,23);1-9H,10,14H2;1-4H,5-6H2,(H,13,14)(H,15,16);1-2,5-6H,3-4H2;1H4;1H.
What are the key properties of cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride?
cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride has a molecular weight of 1273.85 g/mol, XLogP of 15.08, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,4-diene;1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid;1-N'-(4-fluorophenyl)-1-N-(4-hydroxyphenyl)cyclopropane-1,1-dicarboxamide;1-N'-(4-fluorophenyl)-1-N-(4-phenylmethoxyphenyl)cyclopropane-1,1-dicarboxamide;methane;4-phenylmethoxyaniline;hydrochloride is sourced from PubChem (CID 159136211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).