[4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate

C23H18ClNO7 — CID 4989235

IUPAC[4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H18ClNO7/c24-16-3-1-4-17(13-16)25-21(27)10-11-22(28)31-14-19(26)15-6-8-18(9-7-15)32-23(29)20-5-2-12-30-20/h1-9,12-13H,10-11,14H2,(H,25,27)
InChIKeyMDYKGBJUBTTYCD-UHFFFAOYSA-N
MW455.85 g/mol
LogP4.30
Rot. Bonds9

About [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate

[4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate (PubChem CID 4989235) has the molecular formula C23H18ClNO7 and a molecular weight of 455.85 g/mol. Its IUPAC name is [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate
PubChem CID4989235
Molecular FormulaC23H18ClNO7
Molecular Weight455.85 g/mol
Exact Mass455.08
IUPAC Name[4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate
SMILESO=C(CCC(=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H18ClNO7/c24-16-3-1-4-17(13-16)25-21(27)10-11-22(28)31-14-19(26)15-6-8-18(9-7-15)32-23(29)20-5-2-12-30-20/h1-9,12-13H,10-11,14H2,(H,25,27)
InChIKeyMDYKGBJUBTTYCD-UHFFFAOYSA-N
XLogP4.30
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 3724475
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
N-(3-chlorophenyl)-4-(4-methoxyphenyl)-4-oxobutanamide
CID 3604523
[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate
CID 3989332
[2-(3-chloroanilino)-2-oxoethyl] 2-[[2-(furan-2-carbonylamino)acetyl]amino]acetate
CID 8871080
[4-[2-(3-methoxybenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 1218467
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
[2-(4-acetyloxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 3549014
[4-[(4-chlorobenzoyl)amino]phenyl] furan-2-carboxylate
CID 26190079
phenacyl 4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 2268864
2-phenylethyl 4-[3-(furan-2-carbonylamino)anilino]-4-oxobutanoate
CID 26169071
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate (CID 4989235) is [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate is O=C(CCC(=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate?
The InChIKey is MDYKGBJUBTTYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO7/c24-16-3-1-4-17(13-16)25-21(27)10-11-22(28)31-14-19(26)15-6-8-18(9-7-15)32-23(29)20-5-2-12-30-20/h1-9,12-13H,10-11,14H2,(H,25,27).
What are the key properties of [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate?
[4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate has a molecular weight of 455.85 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 4989235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).