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

C32H40Br2N2O4 — CID 10283341

IUPAC2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCCN(CC)CCNC(c1cccc(C)c1)c1cc(OC)c(C(C)C)cc1Oc1c(Br)cc(CC(=O)O)cc1Br
InChIInChI=1S/C32H40Br2N2O4/c1-7-36(8-2)13-12-35-31(23-11-9-10-21(5)14-23)25-19-28(39-6)24(20(3)4)18-29(25)40-32-26(33)15-22(16-27(32)34)17-30(37)38/h9-11,14-16,18-20,31,35H,7-8,12-13,17H2,1-6H3,(H,37,38)
InChIKeyZKKLHAPOBFOMPK-UHFFFAOYSA-N
MW676.49 g/mol
LogP8.09
Rot. Bonds14

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

2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 10283341) has the molecular formula C32H40Br2N2O4 and a molecular weight of 676.49 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
PubChem CID10283341
Molecular FormulaC32H40Br2N2O4
Molecular Weight676.49 g/mol
Exact Mass674.14
IUPAC Name2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCCN(CC)CCNC(c1cccc(C)c1)c1cc(OC)c(C(C)C)cc1Oc1c(Br)cc(CC(=O)O)cc1Br
InChIInChI=1S/C32H40Br2N2O4/c1-7-36(8-2)13-12-35-31(23-11-9-10-21(5)14-23)25-19-28(39-6)24(20(3)4)18-29(25)40-32-26(33)15-22(16-27(32)34)17-30(37)38/h9-11,14-16,18-20,31,35H,7-8,12-13,17H2,1-6H3,(H,37,38)
InChIKeyZKKLHAPOBFOMPK-UHFFFAOYSA-N
XLogP8.09
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.49
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[4-methyl-2-[(3-methylphenyl)-[(4-methylphenyl)methylamino]methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 59096013
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-[2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10212457
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-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid
CID 70127203
2-[3,5-dibromo-4-[2-[1-(1H-indol-3-yl)ethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10145411
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-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 10283341) is 2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is CCN(CC)CCNC(c1cccc(C)c1)c1cc(OC)c(C(C)C)cc1Oc1c(Br)cc(CC(=O)O)cc1Br.
What is the InChIKey of 2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
The InChIKey is ZKKLHAPOBFOMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Br2N2O4/c1-7-36(8-2)13-12-35-31(23-11-9-10-21(5)14-23)25-19-28(39-6)24(20(3)4)18-29(25)40-32-26(33)15-22(16-27(32)34)17-30(37)38/h9-11,14-16,18-20,31,35H,7-8,12-13,17H2,1-6H3,(H,37,38).
What are the key properties of 2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 676.49 g/mol, XLogP of 8.09, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10283341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).