methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate

C29H26F3NO3 — CID 22558607

IUPACmethyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OC(C)c2ccc(C(F)(F)F)cc2)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C29H26F3NO3/c1-18(20-10-12-24(13-11-20)29(30,31)32)36-28-25(15-19(16-26(28)33)7-14-27(34)35-2)23-9-8-21-5-3-4-6-22(21)17-23/h3-6,8-13,15-18H,7,14,33H2,1-2H3
InChIKeyOVYJBFBSDPAUST-UHFFFAOYSA-N
MW493.53 g/mol
LogP7.35
Rot. Bonds7

About methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate

methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate (PubChem CID 22558607) has the molecular formula C29H26F3NO3 and a molecular weight of 493.53 g/mol. Its IUPAC name is methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
PubChem CID22558607
Molecular FormulaC29H26F3NO3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Namemethyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1cc(N)c(OC(C)c2ccc(C(F)(F)F)cc2)c(-c2ccc3ccccc3c2)c1
InChIInChI=1S/C29H26F3NO3/c1-18(20-10-12-24(13-11-20)29(30,31)32)36-28-25(15-19(16-26(28)33)7-14-27(34)35-2)23-9-8-21-5-3-4-6-22(21)17-23/h3-6,8-13,15-18H,7,14,33H2,1-2H3
InChIKeyOVYJBFBSDPAUST-UHFFFAOYSA-N
XLogP7.35
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate (CID 22558607) is methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate is COC(=O)CCc1cc(N)c(OC(C)c2ccc(C(F)(F)F)cc2)c(-c2ccc3ccccc3c2)c1.
What is the InChIKey of methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate?
The InChIKey is OVYJBFBSDPAUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO3/c1-18(20-10-12-24(13-11-20)29(30,31)32)36-28-25(15-19(16-26(28)33)7-14-27(34)35-2)23-9-8-21-5-3-4-6-22(21)17-23/h3-6,8-13,15-18H,7,14,33H2,1-2H3.
What are the key properties of methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate?
methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate has a molecular weight of 493.53 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 22558607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).