2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid

C33H27Br2F3O6 — CID 10190561

IUPAC2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid
SMILESCc1cccc(C(=O)c2cc(OCc3ccc(OC(F)(F)F)cc3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C33H27Br2F3O6/c1-18(2)24-15-29(43-32-26(34)12-21(13-27(32)35)14-30(39)40)25(31(41)22-6-4-5-19(3)11-22)16-28(24)42-17-20-7-9-23(10-8-20)44-33(36,37)38/h4-13,15-16,18H,14,17H2,1-3H3,(H,39,40)
InChIKeyBNRZRAHLTQPDQS-UHFFFAOYSA-N
MW736.38 g/mol
LogP9.77
Rot. Bonds11

About 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid (PubChem CID 10190561) has the molecular formula C33H27Br2F3O6 and a molecular weight of 736.38 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid
PubChem CID10190561
Molecular FormulaC33H27Br2F3O6
Molecular Weight736.38 g/mol
Exact Mass734.01
IUPAC Name2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid
SMILESCc1cccc(C(=O)c2cc(OCc3ccc(OC(F)(F)F)cc3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C33H27Br2F3O6/c1-18(2)24-15-29(43-32-26(34)12-21(13-27(32)35)14-30(39)40)25(31(41)22-6-4-5-19(3)11-22)16-28(24)42-17-20-7-9-23(10-8-20)44-33(36,37)38/h4-13,15-16,18H,14,17H2,1-3H3,(H,39,40)
InChIKeyBNRZRAHLTQPDQS-UHFFFAOYSA-N
XLogP9.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.38
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(3-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10212239
[2-(2,6-dibromophenoxy)-5-[(3-methylphenyl)methoxy]-4-propan-2-ylphenyl]-(3-methylphenyl)methanone
CID 141073479
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-[3,5-dibromo-4-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10212457
2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 18386379
3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid
CID 10233744
2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10121834
2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 59096016
2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 59096013

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid (CID 10190561) is 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid is Cc1cccc(C(=O)c2cc(OCc3ccc(OC(F)(F)F)cc3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid?
The InChIKey is BNRZRAHLTQPDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Br2F3O6/c1-18(2)24-15-29(43-32-26(34)12-21(13-27(32)35)14-30(39)40)25(31(41)22-6-4-5-19(3)11-22)16-28(24)42-17-20-7-9-23(10-8-20)44-33(36,37)38/h4-13,15-16,18H,14,17H2,1-3H3,(H,39,40).
What are the key properties of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid has a molecular weight of 736.38 g/mol, XLogP of 9.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-5-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 10190561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).