(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C19H17NO6 — CID 29482335

IUPAC(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCCO2)NC(=O)c1ccccc1
InChIInChI=1S/C19H17NO6/c21-17(20-18(22)13-5-2-1-3-6-13)12-26-19(23)14-7-8-15-16(11-14)25-10-4-9-24-15/h1-3,5-8,11H,4,9-10,12H2,(H,20,21,22)
InChIKeyLNAJCMBCBPSYHR-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.96
Rot. Bonds4

About (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 29482335) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID29482335
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)OCCCO2)NC(=O)c1ccccc1
InChIInChI=1S/C19H17NO6/c21-17(20-18(22)13-5-2-1-3-6-13)12-26-19(23)14-7-8-15-16(11-14)25-10-4-9-24-15/h1-3,5-8,11H,4,9-10,12H2,(H,20,21,22)
InChIKeyLNAJCMBCBPSYHR-UHFFFAOYSA-N
XLogP1.96
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16530725
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192229
[2-(N-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 43026537
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-(3-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29481614
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18202481
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-fluorobenzoate
CID 9198451
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7604850
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromobenzoate
CID 7959084

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 29482335) is (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is O=C(COC(=O)c1ccc2c(c1)OCCCO2)NC(=O)c1ccccc1.
What is the InChIKey of (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is LNAJCMBCBPSYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c21-17(20-18(22)13-5-2-1-3-6-13)12-26-19(23)14-7-8-15-16(11-14)25-10-4-9-24-15/h1-3,5-8,11H,4,9-10,12H2,(H,20,21,22).
What are the key properties of (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 29482335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).