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

C29H31Br2NO3 — CID 59096016

IUPAC2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCc1cccc(C(NC2CC2)c2cc(C)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C29H31Br2NO3/c1-16(2)22-15-26(35-29-24(30)12-19(13-25(29)31)14-27(33)34)23(11-18(22)4)28(32-21-8-9-21)20-7-5-6-17(3)10-20/h5-7,10-13,15-16,21,28,32H,8-9,14H2,1-4H3,(H,33,34)
InChIKeyZTYPPVRLLSGMEG-UHFFFAOYSA-N
MW601.38 g/mol
LogP8.21
Rot. Bonds9

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

2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 59096016) has the molecular formula C29H31Br2NO3 and a molecular weight of 601.38 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid
PubChem CID59096016
Molecular FormulaC29H31Br2NO3
Molecular Weight601.38 g/mol
Exact Mass599.07
IUPAC Name2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCc1cccc(C(NC2CC2)c2cc(C)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C29H31Br2NO3/c1-16(2)22-15-26(35-29-24(30)12-19(13-25(29)31)14-27(33)34)23(11-18(22)4)28(32-21-8-9-21)20-7-5-6-17(3)10-20/h5-7,10-13,15-16,21,28,32H,8-9,14H2,1-4H3,(H,33,34)
InChIKeyZTYPPVRLLSGMEG-UHFFFAOYSA-N
XLogP8.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.38
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid with MolForge

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Related Compounds

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)-(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-[4-methoxy-2-[(3-methylphenyl)-pyrrolidin-1-ylmethyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10211411
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-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10122338
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-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 70034581
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-[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 2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 59096016) is 2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid is Cc1cccc(C(NC2CC2)c2cc(C)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid?
The InChIKey is ZTYPPVRLLSGMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Br2NO3/c1-16(2)22-15-26(35-29-24(30)12-19(13-25(29)31)14-27(33)34)23(11-18(22)4)28(32-21-8-9-21)20-7-5-6-17(3)10-20/h5-7,10-13,15-16,21,28,32H,8-9,14H2,1-4H3,(H,33,34).
What are the key properties of 2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 601.38 g/mol, XLogP of 8.21, 9 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-[2-[(cyclopropylamino)-(3-methylphenyl)methyl]-4-methyl-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 59096016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).