1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

C43H37BrF12O4 — CID 164967833

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;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.FC(F)(F)c1cc(COC2CCCc3cc(Br)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6O3.C19H15BrF6O/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;20-15-4-5-16-12(8-15)2-1-3-17(16)27-10-11-6-13(18(21,22)23)9-14(7-11)19(24,25)26/h6-13,21H,2-5,14H2,1H3;4-9,17H,1-3,10H2/b9-7+;
InChIKeyCSEUXAZCZXWEFG-BXTVWIJMSA-N
MW925.64 g/mol
LogP13.98
Rot. Bonds9

About 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate

1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 164967833) has the molecular formula C43H37BrF12O4 and a molecular weight of 925.64 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate
PubChem CID164967833
Molecular FormulaC43H37BrF12O4
Molecular Weight925.64 g/mol
Exact Mass924.17
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;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.FC(F)(F)c1cc(COC2CCCc3cc(Br)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F6O3.C19H15BrF6O/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;20-15-4-5-16-12(8-15)2-1-3-17(16)27-10-11-6-13(18(21,22)23)9-14(7-11)19(24,25)26/h6-13,21H,2-5,14H2,1H3;4-9,17H,1-3,10H2/b9-7+;
InChIKeyCSEUXAZCZXWEFG-BXTVWIJMSA-N
XLogP13.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.64
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate (CID 164967833) is 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;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 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;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.FC(F)(F)c1cc(COC2CCCc3cc(Br)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is CSEUXAZCZXWEFG-BXTVWIJMSA-N. The full InChI is InChI=1S/C24H22F6O3.C19H15BrF6O/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;20-15-4-5-16-12(8-15)2-1-3-17(16)27-10-11-6-13(18(21,22)23)9-14(7-11)19(24,25)26/h6-13,21H,2-5,14H2,1H3;4-9,17H,1-3,10H2/b9-7+;.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;ethyl (E)-3-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate?
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;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 925.64 g/mol, XLogP of 13.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-bromo-1,2,3,4-tetrahydronaphthalene;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 164967833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).