(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

C46H40F12O6 — CID 165100254

IUPAC(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6O3.C22H18F6O3/c1-2-32-22(31)9-7-15-6-8-20-17(10-15)4-3-5-21(20)33-14-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30;23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)12-31-19-3-1-2-15-8-13(4-6-18(15)19)5-7-20(29)30/h6-13,21H,2-5,14H2,1H3;4-11,19H,1-3,12H2,(H,29,30)/b9-7+;7-5+
InChIKeyYEYZNXCXXVFYBF-OGMYXOQLSA-N
MW916.80 g/mol
LogP13.31
Rot. Bonds11

About (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 165100254) has the molecular formula C46H40F12O6 and a molecular weight of 916.80 g/mol. Its IUPAC name is (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
PubChem CID165100254
Molecular FormulaC46H40F12O6
Molecular Weight916.80 g/mol
Exact Mass916.26
IUPAC Name(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)CCCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6O3.C22H18F6O3/c1-2-32-22(31)9-7-15-6-8-20-17(10-15)4-3-5-21(20)33-14-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30;23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)12-31-19-3-1-2-15-8-13(4-6-18(15)19)5-7-20(29)30/h6-13,21H,2-5,14H2,1H3;4-11,19H,1-3,12H2,(H,29,30)/b9-7+;7-5+
InChIKeyYEYZNXCXXVFYBF-OGMYXOQLSA-N
XLogP13.31
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.80
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (CID 165100254) is (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)CCCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.O=C(O)/C=C/c1ccc2c(c1)CCCC2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is YEYZNXCXXVFYBF-OGMYXOQLSA-N. The full InChI is InChI=1S/C24H22F6O3.C22H18F6O3/c1-2-32-22(31)9-7-15-6-8-20-17(10-15)4-3-5-21(20)33-14-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30;23-21(24,25)16-9-14(10-17(11-16)22(26,27)28)12-31-19-3-1-2-15-8-13(4-6-18(15)19)5-7-20(29)30/h6-13,21H,2-5,14H2,1H3;4-11,19H,1-3,12H2,(H,29,30)/b9-7+;7-5+.
What are the key properties of (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
(E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 916.80 g/mol, XLogP of 13.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoic acid;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 165100254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).