2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid

C28H33NO6 — CID 90352014

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid
SMILESCOCCOCCOCCOc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C28H33NO6/c1-21-4-8-23(9-5-21)29(24-10-6-22(2)7-11-24)25-12-13-27(26(20-25)28(30)31)35-19-18-34-17-16-33-15-14-32-3/h4-13,20H,14-19H2,1-3H3,(H,30,31)
InChIKeyNCKVSIYEIDIDSV-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.53
Rot. Bonds14

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid (PubChem CID 90352014) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid
PubChem CID90352014
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid
SMILESCOCCOCCOCCOc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C28H33NO6/c1-21-4-8-23(9-5-21)29(24-10-6-22(2)7-11-24)25-12-13-27(26(20-25)28(30)31)35-19-18-34-17-16-33-15-14-32-3/h4-13,20H,14-19H2,1-3H3,(H,30,31)
InChIKeyNCKVSIYEIDIDSV-UHFFFAOYSA-N
XLogP5.53
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate
CID 90352041
2-[2-(2-methoxyethoxy)ethoxy]-5-(trifluoromethyl)benzoic acid
CID 104560463
5-iodo-2-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408924
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-methylphenyl]boronic acid
CID 104564329
ethyl 5-(N-[4-[4-[N-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-[4-[N-[3-ethoxycarbonyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-[9-[3-ethyl-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-9-methyl-7-phenylfluoren-2-yl]anilino]phenyl]anilino]phenyl]phenyl]-4-phenylanilino)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 140756067
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
5-methyl-2-nonoxybenzoic acid
CID 63463067
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967
5-[2-[4-(N-[7-(N-[4-[9-[3-carboxy-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]phenyl]-9-[3-carboxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-7-phenylfluoren-2-yl]phenyl]-4-methylanilino)-9,9-dioctylfluoren-2-yl]-4-methylanilino)phenyl]-9-[3-carboxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-7-phenylfluoren-9-yl]-2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoic acid
CID 164738594
2-(2-fluoroethoxy)-5-methylbenzoic acid
CID 51357094

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid (CID 90352014) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid is COCCOCCOCCOc1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1C(=O)O.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid?
The InChIKey is NCKVSIYEIDIDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-21-4-8-23(9-5-21)29(24-10-6-22(2)7-11-24)25-12-13-27(26(20-25)28(30)31)35-19-18-34-17-16-33-15-14-32-3/h4-13,20H,14-19H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid has a molecular weight of 479.57 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-methyl-N-(4-methylphenyl)anilino)benzoic acid is sourced from PubChem (CID 90352014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).