(2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone

C20H17BrO3 — CID 164685558

IUPAC(2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone
SMILESCC1(O)C=C(O)C(C(=O)c2ccccc2Br)=C(c2ccccc2)C1
InChIInChI=1S/C20H17BrO3/c1-20(24)11-15(13-7-3-2-4-8-13)18(17(22)12-20)19(23)14-9-5-6-10-16(14)21/h2-10,12,22,24H,11H2,1H3
InChIKeyWBHLRCFIAVRLKC-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.68
Rot. Bonds3

About (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone

(2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone (PubChem CID 164685558) has the molecular formula C20H17BrO3 and a molecular weight of 385.26 g/mol. Its IUPAC name is (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone
PubChem CID164685558
Molecular FormulaC20H17BrO3
Molecular Weight385.26 g/mol
Exact Mass384.04
IUPAC Name(2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone
SMILESCC1(O)C=C(O)C(C(=O)c2ccccc2Br)=C(c2ccccc2)C1
InChIInChI=1S/C20H17BrO3/c1-20(24)11-15(13-7-3-2-4-8-13)18(17(22)12-20)19(23)14-9-5-6-10-16(14)21/h2-10,12,22,24H,11H2,1H3
InChIKeyWBHLRCFIAVRLKC-UHFFFAOYSA-N
XLogP4.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone?
The IUPAC name of (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone (CID 164685558) is (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone is CC1(O)C=C(O)C(C(=O)c2ccccc2Br)=C(c2ccccc2)C1.
What is the InChIKey of (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone?
The InChIKey is WBHLRCFIAVRLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO3/c1-20(24)11-15(13-7-3-2-4-8-13)18(17(22)12-20)19(23)14-9-5-6-10-16(14)21/h2-10,12,22,24H,11H2,1H3.
What are the key properties of (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone?
(2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone has a molecular weight of 385.26 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(4,6-dihydroxy-4-methyl-2-phenylcyclohexa-1,5-dien-1-yl)methanone is sourced from PubChem (CID 164685558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).