butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate

C28H27ClN2O4 — CID 86669063

IUPACbutyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate
SMILESCCCCOC(=O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(C#N)c1
InChIInChI=1S/C28H27ClN2O4/c1-2-3-16-34-27(32)18-21-6-13-26(23(17-21)19-30)35-25-11-7-22(8-12-25)28(33)31-15-14-20-4-9-24(29)10-5-20/h4-13,17H,2-3,14-16,18H2,1H3,(H,31,33)
InChIKeyJTVHHYCLNBLSEQ-UHFFFAOYSA-N
MW490.99 g/mol
LogP5.86
Rot. Bonds11

About butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate

butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate (PubChem CID 86669063) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate
PubChem CID86669063
Molecular FormulaC28H27ClN2O4
Molecular Weight490.99 g/mol
Exact Mass490.17
IUPAC Namebutyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate
SMILESCCCCOC(=O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(C#N)c1
InChIInChI=1S/C28H27ClN2O4/c1-2-3-16-34-27(32)18-21-6-13-26(23(17-21)19-30)35-25-11-7-22(8-12-25)28(33)31-15-14-20-4-9-24(29)10-5-20/h4-13,17H,2-3,14-16,18H2,1H3,(H,31,33)
InChIKeyJTVHHYCLNBLSEQ-UHFFFAOYSA-N
XLogP5.86
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]phenoxy]phenyl]acetic acid
CID 59403193
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]-2-fluoroacetic acid
CID 59403165
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
tert-butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(ethylsulfonylamino)methyl]phenyl]acetate
CID 69321552
4-(aminomethyl)-N-[2-(4-butoxyphenyl)ethyl]benzamide;hydrochloride
CID 119284651
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
methyl 7-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-6-cyano-4-methyl-2,3-dihydrochromene-4-carboxylate;methyl 6-cyano-7-fluoro-4-methyl-2,3-dihydrochromene-4-carboxylate
CID 159382498
2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid
CID 25267333
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-(2,3-dihydrothiophen-2-yl)phenyl]acetic acid
CID 71129366
4-pentoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 17371674
4-(4-chloro-2-cyanophenoxy)benzamide
CID 62493065

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate?
The IUPAC name of butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate (CID 86669063) is butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate.
What is the SMILES notation for butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate?
The canonical SMILES for butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate is CCCCOC(=O)Cc1ccc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(C#N)c1.
What is the InChIKey of butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate?
The InChIKey is JTVHHYCLNBLSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-2-3-16-34-27(32)18-21-6-13-26(23(17-21)19-30)35-25-11-7-22(8-12-25)28(33)31-15-14-20-4-9-24(29)10-5-20/h4-13,17H,2-3,14-16,18H2,1H3,(H,31,33).
What are the key properties of butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate?
butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate has a molecular weight of 490.99 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate is sourced from PubChem (CID 86669063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).