ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate

C30H35F2NO4 — CID 23157621

IUPACethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CC(F)(F)C(=O)OCC)cc3)c2)c(C)c1
InChIInChI=1S/C30H35F2NO4/c1-5-35-14-15-37-27-16-21(3)28(22(4)17-27)25-9-7-8-24(18-25)20-33-26-12-10-23(11-13-26)19-30(31,32)29(34)36-6-2/h7-13,16-18,33H,5-6,14-15,19-20H2,1-4H3
InChIKeyPLUCQRDNPPPDJS-UHFFFAOYSA-N
MW511.61 g/mol
LogP6.74
Rot. Bonds13

About ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate

ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate (PubChem CID 23157621) has the molecular formula C30H35F2NO4 and a molecular weight of 511.61 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate
PubChem CID23157621
Molecular FormulaC30H35F2NO4
Molecular Weight511.61 g/mol
Exact Mass511.25
IUPAC Nameethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate
SMILESCCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CC(F)(F)C(=O)OCC)cc3)c2)c(C)c1
InChIInChI=1S/C30H35F2NO4/c1-5-35-14-15-37-27-16-21(3)28(22(4)17-27)25-9-7-8-24(18-25)20-33-26-12-10-23(11-13-26)19-30(31,32)29(34)36-6-2/h7-13,16-18,33H,5-6,14-15,19-20H2,1-4H3
InChIKeyPLUCQRDNPPPDJS-UHFFFAOYSA-N
XLogP6.74
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate with MolForge

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Related Compounds

ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate
CID 143399184
2-[6-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetaldehyde
CID 143103938
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157425
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131
3-[4-[[3-[4-[2-[ethyl(2-methylpropanoyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157385
2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146858443
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
CID 171240145
3-(2-ethoxyethoxy)-N-[(4-phenylphenyl)methyl]aniline
CID 54801768
ethyl 2-[4-[(3-methylphenyl)methylamino]phenyl]acetate
CID 175503495
N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
CID 54801022
3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002200
N-(2,6-dimethylphenyl)-2-[4-(2-ethoxyethoxy)anilino]acetamide
CID 54825290

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate (CID 23157621) is ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate is CCOCCOc1cc(C)c(-c2cccc(CNc3ccc(CC(F)(F)C(=O)OCC)cc3)c2)c(C)c1.
What is the InChIKey of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate?
The InChIKey is PLUCQRDNPPPDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2NO4/c1-5-35-14-15-37-27-16-21(3)28(22(4)17-27)25-9-7-8-24(18-25)20-33-26-12-10-23(11-13-26)19-30(31,32)29(34)36-6-2/h7-13,16-18,33H,5-6,14-15,19-20H2,1-4H3.
What are the key properties of ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate?
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate has a molecular weight of 511.61 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenyl]-2,2-difluoropropanoate is sourced from PubChem (CID 23157621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).