3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid

C33H31Br2NO6 — CID 10233744

IUPAC3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid
SMILESCOc1cc(C(Nc2cccc(C(=O)O)c2)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C33H31Br2NO6/c1-18(2)24-16-29(42-32-26(34)12-20(13-27(32)35)14-30(37)38)25(17-28(24)41-4)31(21-8-5-7-19(3)11-21)36-23-10-6-9-22(15-23)33(39)40/h5-13,15-18,31,36H,14H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyBXQNDKKERNOMEA-UHFFFAOYSA-N
MW697.42 g/mol
LogP8.97
Rot. Bonds11

About 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid

3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid (PubChem CID 10233744) has the molecular formula C33H31Br2NO6 and a molecular weight of 697.42 g/mol. Its IUPAC name is 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid
PubChem CID10233744
Molecular FormulaC33H31Br2NO6
Molecular Weight697.42 g/mol
Exact Mass695.05
IUPAC Name3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid
SMILESCOc1cc(C(Nc2cccc(C(=O)O)c2)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C33H31Br2NO6/c1-18(2)24-16-29(42-32-26(34)12-20(13-27(32)35)14-30(37)38)25(17-28(24)41-4)31(21-8-5-7-19(3)11-21)36-23-10-6-9-22(15-23)33(39)40/h5-13,15-18,31,36H,14H2,1-4H3,(H,37,38)(H,39,40)
InChIKeyBXQNDKKERNOMEA-UHFFFAOYSA-N
XLogP8.97
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.42
LogP ≤ 58.97
H-Bond Donors ≤ 53
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
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-[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-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10122338
2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 18386379
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-[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 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid?
The IUPAC name of 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid (CID 10233744) is 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid is COc1cc(C(Nc2cccc(C(=O)O)c2)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C.
What is the InChIKey of 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid?
The InChIKey is BXQNDKKERNOMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Br2NO6/c1-18(2)24-16-29(42-32-26(34)12-20(13-27(32)35)14-30(37)38)25(17-28(24)41-4)31(21-8-5-7-19(3)11-21)36-23-10-6-9-22(15-23)33(39)40/h5-13,15-18,31,36H,14H2,1-4H3,(H,37,38)(H,39,40).
What are the key properties of 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid?
3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid has a molecular weight of 697.42 g/mol, XLogP of 8.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 10233744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).