N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane

C35H47ClFNO7 — CID 143972337

IUPACN-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane
SMILESCCC.CCOc1cccc([C@@H](OCC)c2cc(Cl)ccc2N(C=O)Cc2ccc(OC)cc2OC)c1C(C)(F)CC.O=CO
InChIInChI=1S/C31H37ClFNO5.C3H8.CH2O2/c1-7-31(4,33)29-24(11-10-12-27(29)38-8-2)30(39-9-3)25-17-22(32)14-16-26(25)34(20-35)19-21-13-15-23(36-5)18-28(21)37-6;1-3-2;2-1-3/h10-18,20,30H,7-9,19H2,1-6H3;3H2,1-2H3;1H,(H,2,3)/t30-,31?;;/m1../s1
InChIKeyJTTGZHQEKNVEEA-JEAINSHJSA-N
MW648.21 g/mol
LogP8.76
Rot. Bonds14

About N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane

N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane (PubChem CID 143972337) has the molecular formula C35H47ClFNO7 and a molecular weight of 648.21 g/mol. Its IUPAC name is N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane.

Molecular Properties

Compound NameN-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane
PubChem CID143972337
Molecular FormulaC35H47ClFNO7
Molecular Weight648.21 g/mol
Exact Mass647.30
IUPAC NameN-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane
SMILESCCC.CCOc1cccc([C@@H](OCC)c2cc(Cl)ccc2N(C=O)Cc2ccc(OC)cc2OC)c1C(C)(F)CC.O=CO
InChIInChI=1S/C31H37ClFNO5.C3H8.CH2O2/c1-7-31(4,33)29-24(11-10-12-27(29)38-8-2)30(39-9-3)25-17-22(32)14-16-26(25)34(20-35)19-21-13-15-23(36-5)18-28(21)37-6;1-3-2;2-1-3/h10-18,20,30H,7-9,19H2,1-6H3;3H2,1-2H3;1H,(H,2,3)/t30-,31?;;/m1../s1
InChIKeyJTTGZHQEKNVEEA-JEAINSHJSA-N
XLogP8.76
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.21
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-chloro-2-[[2-chloro-3-(trifluoromethoxy)phenyl]-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]anilino]-4-oxobut-2-enoate
CID 76603295
ethyl 4-[4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-[(3-ethyl-2-methoxyphenyl)-hydroxymethyl]anilino]-4-oxobut-2-enoate
CID 76603571
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxy-N-methylbenzamide
CID 18111735
2-(4-chlorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 112781383
4-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroanilino]-4-oxobut-2-enoic acid
CID 68919372
4-chloro-2-ethoxy-N-(3-methoxyphenyl)benzamide
CID 17362963
2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]acetic acid
CID 69368554
N-[2-[(2,4-dimethoxyphenyl)methyl-(2-hydroxypropyl)amino]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 142041118
(2S)-2-(3-chlorophenoxy)-3-(2,4-dimethoxyphenyl)propanoic acid
CID 100545329
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171244642
4-chloro-2-[chloro-(2-ethoxyphenyl)methyl]-1-methoxybenzene
CID 104546392
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane?
The IUPAC name of N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane (CID 143972337) is N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane.
What is the SMILES notation for N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane?
The canonical SMILES for N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane is CCC.CCOc1cccc([C@@H](OCC)c2cc(Cl)ccc2N(C=O)Cc2ccc(OC)cc2OC)c1C(C)(F)CC.O=CO.
What is the InChIKey of N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane?
The InChIKey is JTTGZHQEKNVEEA-JEAINSHJSA-N. The full InChI is InChI=1S/C31H37ClFNO5.C3H8.CH2O2/c1-7-31(4,33)29-24(11-10-12-27(29)38-8-2)30(39-9-3)25-17-22(32)14-16-26(25)34(20-35)19-21-13-15-23(36-5)18-28(21)37-6;1-3-2;2-1-3/h10-18,20,30H,7-9,19H2,1-6H3;3H2,1-2H3;1H,(H,2,3)/t30-,31?;;/m1../s1.
What are the key properties of N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane?
N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane has a molecular weight of 648.21 g/mol, XLogP of 8.76, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(R)-ethoxy-[3-ethoxy-2-(2-fluorobutan-2-yl)phenyl]methyl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]formamide;formic acid;propane is sourced from PubChem (CID 143972337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).