2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid

C39H30N2O6 — CID 19366355

IUPAC2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(-c3ccc(OCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C39H30N2O6/c42-38(43)25-46-34-19-13-28(14-20-34)36-23-30(24-37(40-36)29-15-21-35(22-16-29)47-26-39(44)45)27-11-17-33(18-12-27)41(31-7-3-1-4-8-31)32-9-5-2-6-10-32/h1-24H,25-26H2,(H,42,43)(H,44,45)
InChIKeyZWATZFHAPLQGHY-UHFFFAOYSA-N
MW622.68 g/mol
LogP8.48
Rot. Bonds12

About 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid

2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid (PubChem CID 19366355) has the molecular formula C39H30N2O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid
PubChem CID19366355
Molecular FormulaC39H30N2O6
Molecular Weight622.68 g/mol
Exact Mass622.21
IUPAC Name2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(-c3ccc(OCC(=O)O)cc3)n2)cc1
InChIInChI=1S/C39H30N2O6/c42-38(43)25-46-34-19-13-28(14-20-34)36-23-30(24-37(40-36)29-15-21-35(22-16-29)47-26-39(44)45)27-11-17-33(18-12-27)41(31-7-3-1-4-8-31)32-9-5-2-6-10-32/h1-24H,25-26H2,(H,42,43)(H,44,45)
InChIKeyZWATZFHAPLQGHY-UHFFFAOYSA-N
XLogP8.48
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid
CID 102587627
ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride
CID 70301170
N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 142449412
N-[4-[2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 142449414
2-[4-(3,5-dimethylphenyl)phenoxy]acetic acid
CID 66680223
N,N-diphenyl-4-[4-[4-[2-phenyl-6-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]aniline
CID 59779628
4-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-N-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 58028604
N-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 58028686
4-[4-[4-[4-(2,6-diphenyl-4-pyridinyl)phenoxy]phenoxy]phenyl]-2,6-diphenylpyridine
CID 58692915
naphthalene;2-phenoxyacetic acid
CID 175275275
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
CID 20605378
2-phenoxyacetic acid;titanium
CID 174896747

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid (CID 19366355) is 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(-c3ccc(OCC(=O)O)cc3)n2)cc1.
What is the InChIKey of 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid?
The InChIKey is ZWATZFHAPLQGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O6/c42-38(43)25-46-34-19-13-28(14-20-34)36-23-30(24-37(40-36)29-15-21-35(22-16-29)47-26-39(44)45)27-11-17-33(18-12-27)41(31-7-3-1-4-8-31)32-9-5-2-6-10-32/h1-24H,25-26H2,(H,42,43)(H,44,45).
What are the key properties of 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid?
2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid has a molecular weight of 622.68 g/mol, XLogP of 8.48, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid is sourced from PubChem (CID 19366355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).