2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid

C28H23ClN4O4 — CID 143188145

IUPAC2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)c(Nc2ccccc2)c1
InChIInChI=1S/C28H23ClN4O4/c29-20-11-13-27(25(18-20)33-31-22-8-4-5-9-23(22)32-33)37-15-14-36-26-12-10-19(17-28(34)35)16-24(26)30-21-6-2-1-3-7-21/h1-13,16,18,30H,14-15,17H2,(H,34,35)
InChIKeyCHAMQHJJZPSLHN-UHFFFAOYSA-N
MW514.97 g/mol
LogP5.90
Rot. Bonds10

About 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid

2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid (PubChem CID 143188145) has the molecular formula C28H23ClN4O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid
PubChem CID143188145
Molecular FormulaC28H23ClN4O4
Molecular Weight514.97 g/mol
Exact Mass514.14
IUPAC Name2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)c(Nc2ccccc2)c1
InChIInChI=1S/C28H23ClN4O4/c29-20-11-13-27(25(18-20)33-31-22-8-4-5-9-23(22)32-33)37-15-14-36-26-12-10-19(17-28(34)35)16-24(26)30-21-6-2-1-3-7-21/h1-13,16,18,30H,14-15,17H2,(H,34,35)
InChIKeyCHAMQHJJZPSLHN-UHFFFAOYSA-N
XLogP5.90
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
CID 89135065
2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid
CID 11662712
2-[[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]methoxy]acetic acid
CID 68701498
(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 159533564
ethyl 3-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]-3-chlorophenyl]prop-2-enoate
CID 76653390
2-[4-(3-chloroanilino)-3-fluorophenyl]acetic acid
CID 95483501
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540581
2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid
CID 70903799
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
2-[2-(5-chloro-2-methoxyphenyl)tetrazol-5-yl]acetic acid
CID 82305214
2-[4-[3-[4-chloro-2-(4-methylpiperazin-1-yl)phenoxy]propoxy]phenyl]acetic acid
CID 70956003
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid
CID 23540582

Frequently Asked Questions

What is the IUPAC name of 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid (CID 143188145) is 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)c(Nc2ccccc2)c1.
What is the InChIKey of 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid?
The InChIKey is CHAMQHJJZPSLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O4/c29-20-11-13-27(25(18-20)33-31-22-8-4-5-9-23(22)32-33)37-15-14-36-26-12-10-19(17-28(34)35)16-24(26)30-21-6-2-1-3-7-21/h1-13,16,18,30H,14-15,17H2,(H,34,35).
What are the key properties of 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid?
2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid has a molecular weight of 514.97 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-anilino-4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 143188145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).