ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate

C25H29Cl2NO4 — CID 100743761

IUPACethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1C(=O)OCC
InChIInChI=1S/C25H29Cl2NO4/c1-3-5-14-32-22-11-9-18(16-19(22)23(29)31-4-2)28-24(30)25(12-6-7-13-25)20-10-8-17(26)15-21(20)27/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,28,30)
InChIKeyDKUUBFKFBOURNX-UHFFFAOYSA-N
MW478.42 g/mol
LogP6.80
Rot. Bonds9

About ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate

ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate (PubChem CID 100743761) has the molecular formula C25H29Cl2NO4 and a molecular weight of 478.42 g/mol. Its IUPAC name is ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate
PubChem CID100743761
Molecular FormulaC25H29Cl2NO4
Molecular Weight478.42 g/mol
Exact Mass477.15
IUPAC Nameethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate
SMILESCCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1C(=O)OCC
InChIInChI=1S/C25H29Cl2NO4/c1-3-5-14-32-22-11-9-18(16-19(22)23(29)31-4-2)28-24(30)25(12-6-7-13-25)20-10-8-17(26)15-21(20)27/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,28,30)
InChIKeyDKUUBFKFBOURNX-UHFFFAOYSA-N
XLogP6.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887
N-(4-butoxy-3-cyanophenyl)-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100743841
N-(3-chloro-4-ethoxyphenyl)-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100668194
methyl 5-[[1-(2,4-dichlorophenyl)cyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100747148
ethyl 2-butoxy-5-[(1-ethoxycycloheptanecarbonyl)amino]benzoate
CID 100762133
ethyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749916
ethyl 2-[(2S)-butan-2-yl]oxy-5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]benzoate
CID 100749911
N-(6-butoxy-5-methyl-3-pyridinyl)-1-(2,4-dichlorophenyl)cyclohexane-1-carboxamide
CID 100771758
1-(2,4-dichlorophenyl)-N-(4-ethoxy-3,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 100668010
N-[4-[(2R)-butan-2-yl]oxy-3-methylphenyl]-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100667929
methyl 2-butoxy-5-[(1-methylcyclopentanecarbonyl)amino]benzoate
CID 100751768
methyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100749856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate (CID 100743761) is ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate is CCCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCC2)cc1C(=O)OCC.
What is the InChIKey of ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate?
The InChIKey is DKUUBFKFBOURNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2NO4/c1-3-5-14-32-22-11-9-18(16-19(22)23(29)31-4-2)28-24(30)25(12-6-7-13-25)20-10-8-17(26)15-21(20)27/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate?
ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate has a molecular weight of 478.42 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butoxy-5-[[1-(2,4-dichlorophenyl)cyclopentanecarbonyl]amino]benzoate is sourced from PubChem (CID 100743761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).