ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane

C37H48F2N2O3 — CID 143413226

IUPACethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane
SMILESC=CNC(CC)Cc1ccc(O)cc1.CC.CCC.COC(=O)c1cc(C)nc2ccc(-c3cccc(C(C)(F)F)c3)cc12
InChIInChI=1S/C20H17F2NO2.C12H17NO.C3H8.C2H6/c1-12-9-17(19(24)25-3)16-11-14(7-8-18(16)23-12)13-5-4-6-15(10-13)20(2,21)22;1-3-11(13-4-2)9-10-5-7-12(14)8-6-10;1-3-2;1-2/h4-11H,1-3H3;4-8,11,13-14H,2-3,9H2,1H3;3H2,1-2H3;1-2H3
InChIKeySLORMMFEHVYJLG-UHFFFAOYSA-N
MW606.80 g/mol
LogP10.00
Rot. Bonds8

About ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane

ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane (PubChem CID 143413226) has the molecular formula C37H48F2N2O3 and a molecular weight of 606.80 g/mol. Its IUPAC name is ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane.

Molecular Properties

Compound Nameethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane
PubChem CID143413226
Molecular FormulaC37H48F2N2O3
Molecular Weight606.80 g/mol
Exact Mass606.36
IUPAC Nameethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane
SMILESC=CNC(CC)Cc1ccc(O)cc1.CC.CCC.COC(=O)c1cc(C)nc2ccc(-c3cccc(C(C)(F)F)c3)cc12
InChIInChI=1S/C20H17F2NO2.C12H17NO.C3H8.C2H6/c1-12-9-17(19(24)25-3)16-11-14(7-8-18(16)23-12)13-5-4-6-15(10-13)20(2,21)22;1-3-11(13-4-2)9-10-5-7-12(14)8-6-10;1-3-2;1-2/h4-11H,1-3H3;4-8,11,13-14H,2-3,9H2,1H3;3H2,1-2H3;1-2H3
InChIKeySLORMMFEHVYJLG-UHFFFAOYSA-N
XLogP10.00
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(4R)-1-benzoyl-6-(quinolin-3-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155551873
Methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate
CID 166635109
2-[(E)-2-(4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 5735793
2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 16050724
6-hexyl-2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]quinoline-4-carboxylic acid
CID 16050816
2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 57602171
{[2-(4-Hydroxy-phenyl)-quinoline-4-carbonyl]-amino}-phenyl-acetic acid methyl ester
CID 135406470
Methyl 4-[(4-hydroxyphenyl)amino]-2-methylquinoline-6-carboxylate
CID 730955
2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-hydroxy-phenyl)-butylamino]-ethyl}-1H-indole-5-carboxylic acid ethyl ester
CID 44214072
(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
CID 44291829
2-[[(2R)-1-(4-hydroxyphenyl)pentan-2-yl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 72946458
{[2-(2-Hydroxy-phenyl)-quinoline-4-carbonyl]-amino}-phenyl-acetic acid methyl ester
CID 135419384

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane?
The IUPAC name of ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane (CID 143413226) is ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane.
What is the SMILES notation for ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane?
The canonical SMILES for ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane is C=CNC(CC)Cc1ccc(O)cc1.CC.CCC.COC(=O)c1cc(C)nc2ccc(-c3cccc(C(C)(F)F)c3)cc12.
What is the InChIKey of ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane?
The InChIKey is SLORMMFEHVYJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2.C12H17NO.C3H8.C2H6/c1-12-9-17(19(24)25-3)16-11-14(7-8-18(16)23-12)13-5-4-6-15(10-13)20(2,21)22;1-3-11(13-4-2)9-10-5-7-12(14)8-6-10;1-3-2;1-2/h4-11H,1-3H3;4-8,11,13-14H,2-3,9H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane?
ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane has a molecular weight of 606.80 g/mol, XLogP of 10.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-(ethenylamino)butyl]phenol;methyl 6-[3-(1,1-difluoroethyl)phenyl]-2-methylquinoline-4-carboxylate;propane is sourced from PubChem (CID 143413226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).