octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate

C25H31NO5 — CID 4550624

IUPACoctyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(NC(=O)CC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C25H31NO5/c1-3-4-5-6-7-10-17-31-25(29)19-13-15-20(16-14-19)26-24(28)18-22(27)21-11-8-9-12-23(21)30-2/h8-9,11-16H,3-7,10,17-18H2,1-2H3,(H,26,28)
InChIKeyKLUHVPXMEHXVBO-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.42
Rot. Bonds13

About octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate

octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate (PubChem CID 4550624) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Nameoctyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
PubChem CID4550624
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Nameoctyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
SMILESCCCCCCCCOC(=O)c1ccc(NC(=O)CC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C25H31NO5/c1-3-4-5-6-7-10-17-31-25(29)19-13-15-20(16-14-19)26-24(28)18-22(27)21-11-8-9-12-23(21)30-2/h8-9,11-16H,3-7,10,17-18H2,1-2H3,(H,26,28)
InChIKeyKLUHVPXMEHXVBO-UHFFFAOYSA-N
XLogP5.42
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108807478
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
dimethyl benzene-1,2-dicarboxylate;octadecyl benzoate
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diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
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CID 19237223

Frequently Asked Questions

What is the IUPAC name of octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate (CID 4550624) is octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate is CCCCCCCCOC(=O)c1ccc(NC(=O)CC(=O)c2ccccc2OC)cc1.
What is the InChIKey of octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate?
The InChIKey is KLUHVPXMEHXVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-3-4-5-6-7-10-17-31-25(29)19-13-15-20(16-14-19)26-24(28)18-22(27)21-11-8-9-12-23(21)30-2/h8-9,11-16H,3-7,10,17-18H2,1-2H3,(H,26,28).
What are the key properties of octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate?
octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate has a molecular weight of 425.53 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 4550624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).