2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid

C30H33Br2NO4 — CID 10211411

IUPAC2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCOc1cc(C(c2cccc(C)c2)N2CCCC2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C30H33Br2NO4/c1-18(2)22-16-27(37-30-24(31)13-20(14-25(30)32)15-28(34)35)23(17-26(22)36-4)29(33-10-5-6-11-33)21-9-7-8-19(3)12-21/h7-9,12-14,16-18,29H,5-6,10-11,15H2,1-4H3,(H,34,35)
InChIKeyOZDJMUGKSXZDID-UHFFFAOYSA-N
MW631.41 g/mol
LogP8.26
Rot. Bonds9

About 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 10211411) has the molecular formula C30H33Br2NO4 and a molecular weight of 631.41 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
PubChem CID10211411
Molecular FormulaC30H33Br2NO4
Molecular Weight631.41 g/mol
Exact Mass629.08
IUPAC Name2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCOc1cc(C(c2cccc(C)c2)N2CCCC2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C30H33Br2NO4/c1-18(2)22-16-27(37-30-24(31)13-20(14-25(30)32)15-28(34)35)23(17-26(22)36-4)29(33-10-5-6-11-33)21-9-7-8-19(3)12-21/h7-9,12-14,16-18,29H,5-6,10-11,15H2,1-4H3,(H,34,35)
InChIKeyOZDJMUGKSXZDID-UHFFFAOYSA-N
XLogP8.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.41
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10121834
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-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10283341
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-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid
CID 70127203
2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 59096016
2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
CID 18386352
2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10122601
2-[3,5-dibromo-4-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 59096013
2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10166810
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-bromo-6-hydroxyphenyl)-(3-methylphenyl)methyl]-5-tert-butyl-4-methoxyphenoxy]phenyl]acetic acid
CID 10283872

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 10211411) is 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid is COc1cc(C(c2cccc(C)c2)N2CCCC2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C.
What is the InChIKey of 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
The InChIKey is OZDJMUGKSXZDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Br2NO4/c1-18(2)22-16-27(37-30-24(31)13-20(14-25(30)32)15-28(34)35)23(17-26(22)36-4)29(33-10-5-6-11-33)21-9-7-8-19(3)12-21/h7-9,12-14,16-18,29H,5-6,10-11,15H2,1-4H3,(H,34,35).
What are the key properties of 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 631.41 g/mol, XLogP of 8.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10211411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).