[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate

C27H24N2O7 — CID 30196257

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C27H24N2O7/c1-16-7-8-18(13-17(16)2)25(31)20-5-3-4-6-21(20)26(32)36-15-24(30)29-27(33)28-19-9-10-22-23(14-19)35-12-11-34-22/h3-10,13-14H,11-12,15H2,1-2H3,(H2,28,29,30,33)
InChIKeyMZWHUHWMKIAFRX-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.81
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate (PubChem CID 30196257) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate
PubChem CID30196257
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C27H24N2O7/c1-16-7-8-18(13-17(16)2)25(31)20-5-3-4-6-21(20)26(32)36-15-24(30)29-27(33)28-19-9-10-22-23(14-19)35-12-11-34-22/h3-10,13-14H,11-12,15H2,1-2H3,(H2,28,29,30,33)
InChIKeyMZWHUHWMKIAFRX-UHFFFAOYSA-N
XLogP3.81
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate with MolForge

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584668
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522079
[2-(2-acetylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35792986
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 40833885
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 42968152
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536566
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 2555712
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592469
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613749
[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18099716
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501196
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 8656476

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate (CID 30196257) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate is Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1C.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate?
The InChIKey is MZWHUHWMKIAFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-16-7-8-18(13-17(16)2)25(31)20-5-3-4-6-21(20)26(32)36-15-24(30)29-27(33)28-19-9-10-22-23(14-19)35-12-11-34-22/h3-10,13-14H,11-12,15H2,1-2H3,(H2,28,29,30,33).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate has a molecular weight of 488.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(3,4-dimethylbenzoyl)benzoate is sourced from PubChem (CID 30196257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).