5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one

C35H31BrO3 — CID 54734294

IUPAC5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCCC1(c2ccccc2)CC(O)=C(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1
InChIInChI=1S/C35H31BrO3/c1-2-35(28-9-4-3-5-10-28)22-32(37)33(34(38)39-35)31-21-27(20-26-8-6-7-11-30(26)31)25-14-12-23(13-15-25)24-16-18-29(36)19-17-24/h3-19,27,31,37H,2,20-22H2,1H3
InChIKeyLWWDUTLTUFJONO-UHFFFAOYSA-N
MW579.53 g/mol
LogP8.99
Rot. Bonds5

About 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one

5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one (PubChem CID 54734294) has the molecular formula C35H31BrO3 and a molecular weight of 579.53 g/mol. Its IUPAC name is 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
PubChem CID54734294
Molecular FormulaC35H31BrO3
Molecular Weight579.53 g/mol
Exact Mass578.15
IUPAC Name5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCCC1(c2ccccc2)CC(O)=C(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1
InChIInChI=1S/C35H31BrO3/c1-2-35(28-9-4-3-5-10-28)22-32(37)33(34(38)39-35)31-21-27(20-26-8-6-7-11-30(26)31)25-14-12-23(13-15-25)24-16-18-29(36)19-17-24/h3-19,27,31,37H,2,20-22H2,1H3
InChIKeyLWWDUTLTUFJONO-UHFFFAOYSA-N
XLogP8.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one (CID 54734294) is 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one is CCC1(c2ccccc2)CC(O)=C(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)C(=O)O1.
What is the InChIKey of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
The InChIKey is LWWDUTLTUFJONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrO3/c1-2-35(28-9-4-3-5-10-28)22-32(37)33(34(38)39-35)31-21-27(20-26-8-6-7-11-30(26)31)25-14-12-23(13-15-25)24-16-18-29(36)19-17-24/h3-19,27,31,37H,2,20-22H2,1H3.
What are the key properties of 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one?
5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one has a molecular weight of 579.53 g/mol, XLogP of 8.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54734294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).