2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid

C23H18BrCl2NO3 — CID 171563607

IUPAC2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Br)cc1/C=C/Cc1cc(Cl)ccc1COc1cccc(Cl)n1
InChIInChI=1S/C23H18BrCl2NO3/c24-19-9-7-17(13-23(28)29)15(11-19)3-1-4-16-12-20(25)10-8-18(16)14-30-22-6-2-5-21(26)27-22/h1-3,5-12H,4,13-14H2,(H,28,29)/b3-1+
InChIKeyNVNNCJCMAPZHTA-HNQUOIGGSA-N
MW507.21 g/mol
LogP6.61
Rot. Bonds8

About 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid

2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid (PubChem CID 171563607) has the molecular formula C23H18BrCl2NO3 and a molecular weight of 507.21 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid
PubChem CID171563607
Molecular FormulaC23H18BrCl2NO3
Molecular Weight507.21 g/mol
Exact Mass504.98
IUPAC Name2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Br)cc1/C=C/Cc1cc(Cl)ccc1COc1cccc(Cl)n1
InChIInChI=1S/C23H18BrCl2NO3/c24-19-9-7-17(13-23(28)29)15(11-19)3-1-4-16-12-20(25)10-8-18(16)14-30-22-6-2-5-21(26)27-22/h1-3,5-12H,4,13-14H2,(H,28,29)/b3-1+
InChIKeyNVNNCJCMAPZHTA-HNQUOIGGSA-N
XLogP6.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.21
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[(2,4-dichlorophenyl)methoxy]pyridine
CID 121012693
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
5-bromo-2-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 65317579
2-[[2-[(5-bromo-4-fluoro-2-iodophenyl)-methoxymethyl]-4-chlorophenyl]methoxy]-6-chloropyridine
CID 175531929
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
CID 169457724
5-bromo-2-[(2,4-dichlorophenyl)methoxy]benzoyl chloride
CID 46779761
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
2-bromo-6-[(2,4-dichlorophenyl)methoxy]naphthalene
CID 60624704
2-chloro-6-[(2-fluoro-4-isocyanophenyl)methoxy]pyridine
CID 155612920
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
(NE)-N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898107
1-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126221091

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid (CID 171563607) is 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid is O=C(O)Cc1ccc(Br)cc1/C=C/Cc1cc(Cl)ccc1COc1cccc(Cl)n1.
What is the InChIKey of 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid?
The InChIKey is NVNNCJCMAPZHTA-HNQUOIGGSA-N. The full InChI is InChI=1S/C23H18BrCl2NO3/c24-19-9-7-17(13-23(28)29)15(11-19)3-1-4-16-12-20(25)10-8-18(16)14-30-22-6-2-5-21(26)27-22/h1-3,5-12H,4,13-14H2,(H,28,29)/b3-1+.
What are the key properties of 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid?
2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid has a molecular weight of 507.21 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-3-[5-chloro-2-[(6-chloro-2-pyridinyl)oxymethyl]phenyl]prop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 171563607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).