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

C29H33Br2NO4 — CID 10121834

IUPAC2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCOc1cc(C(NC(C)C)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C29H33Br2NO4/c1-16(2)21-14-26(36-29-23(30)11-19(12-24(29)31)13-27(33)34)22(15-25(21)35-6)28(32-17(3)4)20-9-7-8-18(5)10-20/h7-12,14-17,28,32H,13H2,1-6H3,(H,33,34)
InChIKeyPOCXIUOVBFBHCJ-UHFFFAOYSA-N
MW619.39 g/mol
LogP8.16
Rot. Bonds10

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

2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 10121834) has the molecular formula C29H33Br2NO4 and a molecular weight of 619.39 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
PubChem CID10121834
Molecular FormulaC29H33Br2NO4
Molecular Weight619.39 g/mol
Exact Mass617.08
IUPAC Name2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCOc1cc(C(NC(C)C)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C29H33Br2NO4/c1-16(2)21-14-26(36-29-23(30)11-19(12-24(29)31)13-27(33)34)22(15-25(21)35-6)28(32-17(3)4)20-9-7-8-18(5)10-20/h7-12,14-17,28,32H,13H2,1-6H3,(H,33,34)
InChIKeyPOCXIUOVBFBHCJ-UHFFFAOYSA-N
XLogP8.16
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.39
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10211411
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
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-[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-[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
2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10166810

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 10121834) is 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid is COc1cc(C(NC(C)C)c2cccc(C)c2)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)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
The InChIKey is POCXIUOVBFBHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Br2NO4/c1-16(2)21-14-26(36-29-23(30)11-19(12-24(29)31)13-27(33)34)22(15-25(21)35-6)28(32-17(3)4)20-9-7-8-18(5)10-20/h7-12,14-17,28,32H,13H2,1-6H3,(H,33,34).
What are the key properties of 2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 619.39 g/mol, XLogP of 8.16, 10 rotatable bonds, 2 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)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10121834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).