2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid

C21H15Br2NO5 — CID 23648130

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)Nc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C21H15Br2NO5/c22-16-8-12(10-19(26)27)9-17(23)20(16)29-14-6-7-18(25)15(11-14)21(28)24-13-4-2-1-3-5-13/h1-9,11,25H,10H2,(H,24,28)(H,26,27)
InChIKeyQEDNCYVOSFGOAX-UHFFFAOYSA-N
MW521.16 g/mol
LogP5.59
Rot. Bonds6

About 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 23648130) has the molecular formula C21H15Br2NO5 and a molecular weight of 521.16 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID23648130
Molecular FormulaC21H15Br2NO5
Molecular Weight521.16 g/mol
Exact Mass518.93
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)Nc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C21H15Br2NO5/c22-16-8-12(10-19(26)27)9-17(23)20(16)29-14-6-7-18(25)15(11-14)21(28)24-13-4-2-1-3-5-13/h1-9,11,25H,10H2,(H,24,28)(H,26,27)
InChIKeyQEDNCYVOSFGOAX-UHFFFAOYSA-N
XLogP5.59
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.16
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-Dibromo-4-{4-hydroxy-3-[(2-phenylethyl)carbamoyl]phenoxy}phenyl)acetic acid
CID 656928
2-[3,5-Dibromo-4-(4-hydroxy-3-{[2-(2-methoxyphenyl)ethyl]carbamoyl}phenoxy)phenyl]acetic acid
CID 23648136
2-(3,5-Dibromo-4-{3-[(2,2-diphenylethyl)carbamoyl]-4-hydroxyphenoxy}phenyl)acetic acid
CID 23648137
2-{4-[3-(Benzylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl}acetic acid
CID 23648131
2-(3,5-Dibromo-4-{4-hydroxy-3-[(3-phenylpropyl)carbamoyl]phenoxy}phenyl)acetic acid
CID 23648132
2-(3,5-Dibromo-4-{4-hydroxy-3-[(4-phenylbutyl)carbamoyl]phenoxy}phenyl)acetic acid
CID 23648133
2-[3,5-Dibromo-4-(4-hydroxy-3-{[2-(4-methoxyphenyl)ethyl]carbamoyl}phenoxy)phenyl]acetic acid
CID 23648134
2-[3,5-Dibromo-4-(4-hydroxy-3-{[2-(3-methoxyphenyl)ethyl]carbamoyl}phenoxy)phenyl]acetic acid
CID 23648135
(3-Phenoxybenzoylamino)benzoic acid deriv., 31
CID 11464505
3,5-dibromo-2-hydroxy-N-(4-methoxyphenyl)benzamide
CID 3401015
2-(4-Bromo-3-phenoxybenzoylamino)benzoic acid
CID 11441298
2-[4-[3-(Benzoylcarbamoyl)-4-hydroxyphenoxy]-3,5-dibromophenyl]acetic acid
CID 44434604

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid (CID 23648130) is 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(C(=O)Nc3ccccc3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is QEDNCYVOSFGOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2NO5/c22-16-8-12(10-19(26)27)9-17(23)20(16)29-14-6-7-18(25)15(11-14)21(28)24-13-4-2-1-3-5-13/h1-9,11,25H,10H2,(H,24,28)(H,26,27).
What are the key properties of 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 521.16 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-hydroxy-3-(phenylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).