2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid

C34H35Br2NO3 — CID 59096013

IUPAC2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCc1ccc(CNC(c2cccc(C)c2)c2cc(C)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)cc1
InChIInChI=1S/C34H35Br2NO3/c1-20(2)27-18-31(40-34-29(35)15-25(16-30(34)36)17-32(38)39)28(14-23(27)5)33(26-8-6-7-22(4)13-26)37-19-24-11-9-21(3)10-12-24/h6-16,18,20,33,37H,17,19H2,1-5H3,(H,38,39)
InChIKeyFYWNOZVNWHFWDZ-UHFFFAOYSA-N
MW665.47 g/mol
LogP9.56
Rot. Bonds10

About 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 59096013) has the molecular formula C34H35Br2NO3 and a molecular weight of 665.47 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
PubChem CID59096013
Molecular FormulaC34H35Br2NO3
Molecular Weight665.47 g/mol
Exact Mass663.10
IUPAC Name2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCc1ccc(CNC(c2cccc(C)c2)c2cc(C)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)cc1
InChIInChI=1S/C34H35Br2NO3/c1-20(2)27-18-31(40-34-29(35)15-25(16-30(34)36)17-32(38)39)28(14-23(27)5)33(26-8-6-7-22(4)13-26)37-19-24-11-9-21(3)10-12-24/h6-16,18,20,33,37H,17,19H2,1-5H3,(H,38,39)
InChIKeyFYWNOZVNWHFWDZ-UHFFFAOYSA-N
XLogP9.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.47
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10121834
2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10283341
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)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10211411
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-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10122338
2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 70034581
2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid
CID 70127203
2-[3,5-dibromo-4-[2-[(2-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid
CID 10283872
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 59096013) is 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid is Cc1ccc(CNC(c2cccc(C)c2)c2cc(C)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)cc1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
The InChIKey is FYWNOZVNWHFWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Br2NO3/c1-20(2)27-18-31(40-34-29(35)15-25(16-30(34)36)17-32(38)39)28(14-23(27)5)33(26-8-6-7-22(4)13-26)37-19-24-11-9-21(3)10-12-24/h6-16,18,20,33,37H,17,19H2,1-5H3,(H,38,39).
What are the key properties of 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 665.47 g/mol, XLogP of 9.56, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 59096013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).