2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid

C27H21Cl3N2O5 — CID 11678498

IUPAC2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCc1ccc(-c2onc(-c3ccc(CC(=O)O)cc3Cl)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C27H21Cl3N2O5/c1-15-2-5-17(6-3-15)26-24(27(35)31-10-11-36-22-9-7-18(28)14-21(22)30)25(32-37-26)19-8-4-16(12-20(19)29)13-23(33)34/h2-9,12,14H,10-11,13H2,1H3,(H,31,35)(H,33,34)
InChIKeyFULUAKDKKSQSIC-UHFFFAOYSA-N
MW559.83 g/mol
LogP6.71
Rot. Bonds9

About 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid

2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 11678498) has the molecular formula C27H21Cl3N2O5 and a molecular weight of 559.83 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID11678498
Molecular FormulaC27H21Cl3N2O5
Molecular Weight559.83 g/mol
Exact Mass558.05
IUPAC Name2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCc1ccc(-c2onc(-c3ccc(CC(=O)O)cc3Cl)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C27H21Cl3N2O5/c1-15-2-5-17(6-3-15)26-24(27(35)31-10-11-36-22-9-7-18(28)14-21(22)30)25(32-37-26)19-8-4-16(12-20(19)29)13-23(33)34/h2-9,12,14H,10-11,13H2,1H3,(H,31,35)(H,33,34)
InChIKeyFULUAKDKKSQSIC-UHFFFAOYSA-N
XLogP6.71
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.83
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (CID 11678498) is 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is Cc1ccc(-c2onc(-c3ccc(CC(=O)O)cc3Cl)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is FULUAKDKKSQSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N2O5/c1-15-2-5-17(6-3-15)26-24(27(35)31-10-11-36-22-9-7-18(28)14-21(22)30)25(32-37-26)19-8-4-16(12-20(19)29)13-23(33)34/h2-9,12,14H,10-11,13H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 559.83 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 11678498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).