ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate

C30H34FNO3 — CID 23157596

IUPACethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate
SMILESC=C(C)Cc1cc(CNc2ccc(CCC(=O)OCC)c(F)c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C30H34FNO3/c1-5-34-30(33)15-12-25-11-13-27(18-28(25)31)32-19-24-10-14-29(26(17-24)16-21(2)3)35-20-23-8-6-22(4)7-9-23/h6-11,13-14,17-18,32H,2,5,12,15-16,19-20H2,1,3-4H3
InChIKeySZZMZIINCQRAAP-UHFFFAOYSA-N
MW475.60 g/mol
LogP6.94
Rot. Bonds12

About ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate (PubChem CID 23157596) has the molecular formula C30H34FNO3 and a molecular weight of 475.60 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate
PubChem CID23157596
Molecular FormulaC30H34FNO3
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Nameethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate
SMILESC=C(C)Cc1cc(CNc2ccc(CCC(=O)OCC)c(F)c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C30H34FNO3/c1-5-34-30(33)15-12-25-11-13-27(18-28(25)31)32-19-24-10-14-29(26(17-24)16-21(2)3)35-20-23-8-6-22(4)7-9-23/h6-11,13-14,17-18,32H,2,5,12,15-16,19-20H2,1,3-4H3
InChIKeySZZMZIINCQRAAP-UHFFFAOYSA-N
XLogP6.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368605
ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368832
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157425
ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
CID 58007904
ethyl 3-[4-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]-4-propan-2-yloxyphenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157362
ethyl 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
CID 59368737
N-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126118107
ethyl 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368853
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoate
CID 59368879
ethyl 3-[2-[(4-nitrophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 58007971

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate (CID 23157596) is ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate is C=C(C)Cc1cc(CNc2ccc(CCC(=O)OCC)c(F)c2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate?
The InChIKey is SZZMZIINCQRAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO3/c1-5-34-30(33)15-12-25-11-13-27(18-28(25)31)32-19-24-10-14-29(26(17-24)16-21(2)3)35-20-23-8-6-22(4)7-9-23/h6-11,13-14,17-18,32H,2,5,12,15-16,19-20H2,1,3-4H3.
What are the key properties of ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate has a molecular weight of 475.60 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[[4-[(4-methylphenyl)methoxy]-3-(2-methylprop-2-enyl)phenyl]methylamino]phenyl]propanoate is sourced from PubChem (CID 23157596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).