[2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone

C31H28Br2O3 — CID 141073479

IUPAC[2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone
SMILESCc1cccc(COc2cc(C(=O)c3cccc(C)c3)c(Oc3c(Br)cccc3Br)cc2C(C)C)c1
InChIInChI=1S/C31H28Br2O3/c1-19(2)24-16-29(36-31-26(32)12-7-13-27(31)33)25(30(34)23-11-6-9-21(4)15-23)17-28(24)35-18-22-10-5-8-20(3)14-22/h5-17,19H,18H2,1-4H3
InChIKeyBIGWCDHLOXRJJA-UHFFFAOYSA-N
MW608.37 g/mol
LogP9.55
Rot. Bonds8

About [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone

[2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone (PubChem CID 141073479) has the molecular formula C31H28Br2O3 and a molecular weight of 608.37 g/mol. Its IUPAC name is [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone
PubChem CID141073479
Molecular FormulaC31H28Br2O3
Molecular Weight608.37 g/mol
Exact Mass606.04
IUPAC Name[2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone
SMILESCc1cccc(COc2cc(C(=O)c3cccc(C)c3)c(Oc3c(Br)cccc3Br)cc2C(C)C)c1
InChIInChI=1S/C31H28Br2O3/c1-19(2)24-16-29(36-31-26(32)12-7-13-27(31)33)25(30(34)23-11-6-9-21(4)15-23)17-28(24)35-18-22-10-5-8-20(3)14-22/h5-17,19H,18H2,1-4H3
InChIKeyBIGWCDHLOXRJJA-UHFFFAOYSA-N
XLogP9.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.37
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10122338
2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-[(3-nitrophenyl)methoxy]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10305504
2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid
CID 10190561
2-[3,5-dibromo-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(3-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10212239
2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
CID 18386352
2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 70035632
[2-(2,6-dibromophenoxy)-5-methoxy-4-propan-2-ylphenyl]-(2-fluorophenyl)methanone
CID 173236222
2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 18386379
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
(2-bromo-4,5-dimethoxyphenyl)-(3-methylphenyl)methanone
CID 43161114
methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate
CID 70034918

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone?
The IUPAC name of [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone (CID 141073479) is [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone.
What is the SMILES notation for [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone?
The canonical SMILES for [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone is Cc1cccc(COc2cc(C(=O)c3cccc(C)c3)c(Oc3c(Br)cccc3Br)cc2C(C)C)c1.
What is the InChIKey of [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone?
The InChIKey is BIGWCDHLOXRJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Br2O3/c1-19(2)24-16-29(36-31-26(32)12-7-13-27(31)33)25(30(34)23-11-6-9-21(4)15-23)17-28(24)35-18-22-10-5-8-20(3)14-22/h5-17,19H,18H2,1-4H3.
What are the key properties of [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone?
[2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone has a molecular weight of 608.37 g/mol, XLogP of 9.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone is sourced from PubChem (CID 141073479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).