[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate

C21H24ClNO5 — CID 46617333

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C21H24ClNO5/c1-4-5-12-27-18-11-10-15(13-19(18)26-3)21(25)28-14(2)20(24)23-17-9-7-6-8-16(17)22/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyXDNOAYYRFRKYEE-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.71
Rot. Bonds9

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate (PubChem CID 46617333) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
PubChem CID46617333
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C21H24ClNO5/c1-4-5-12-27-18-11-10-15(13-19(18)26-3)21(25)28-14(2)20(24)23-17-9-7-6-8-16(17)22/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyXDNOAYYRFRKYEE-UHFFFAOYSA-N
XLogP4.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.71
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

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 43014845
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 55419385
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735384
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42973168
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278224
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 5227047
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 16544203
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 4613868
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740378

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate (CID 46617333) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)cc1OC.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
The InChIKey is XDNOAYYRFRKYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-4-5-12-27-18-11-10-15(13-19(18)26-3)21(25)28-14(2)20(24)23-17-9-7-6-8-16(17)22/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,24).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate has a molecular weight of 405.88 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 46617333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).