ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate

C30H29F3N2O4 — CID 71063109

IUPACethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1(CC)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIInChI=1S/C30H29F3N2O4/c1-3-29(18-26(36)39-4-2)15-14-21-16-20(10-13-25(21)27(29)37)19-8-11-23(12-9-19)34-28(38)35-24-7-5-6-22(17-24)30(31,32)33/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2,34,35,38)
InChIKeyGWFSWOWPXJCTBH-UHFFFAOYSA-N
MW538.57 g/mol
LogP7.49
Rot. Bonds7

About ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate

ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate (PubChem CID 71063109) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
PubChem CID71063109
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Nameethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
SMILESCCOC(=O)CC1(CC)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIInChI=1S/C30H29F3N2O4/c1-3-29(18-26(36)39-4-2)15-14-21-16-20(10-13-25(21)27(29)37)19-8-11-23(12-9-19)34-28(38)35-24-7-5-6-22(17-24)30(31,32)33/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2,34,35,38)
InChIKeyGWFSWOWPXJCTBH-UHFFFAOYSA-N
XLogP7.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate with MolForge

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Related Compounds

2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
ethyl 2-[2-methoxy-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71080456
ethyl 2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477288
ethyl 2-[1-oxo-6-[4-(phenylcarbamoylamino)phenyl]-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetate
CID 71063101
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061696
ethyl 2-[1-hydroxy-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 162591289
[6-[2-chloro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methyl-1-oxo-3,4-dihydronaphthalen-2-yl] acetate
CID 123938113
2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061458
2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118477303
1-[4-(6-fluoro-5-oxo-6-prop-2-enyl-7,8-dihydronaphthalen-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 118477291
ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 89239936

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate (CID 71063109) is ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate is CCOC(=O)CC1(CC)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O.
What is the InChIKey of ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate?
The InChIKey is GWFSWOWPXJCTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-3-29(18-26(36)39-4-2)15-14-21-16-20(10-13-25(21)27(29)37)19-8-11-23(12-9-19)34-28(38)35-24-7-5-6-22(17-24)30(31,32)33/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2,34,35,38).
What are the key properties of ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate?
ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate has a molecular weight of 538.57 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate is sourced from PubChem (CID 71063109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).