5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one

C19H23NO5 — CID 135702393

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(/CC)C1=C(O)CC(c2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C19H23NO5/c1-3-14(20-25-4-2)19-15(21)9-13(10-16(19)22)12-5-6-17-18(11-12)24-8-7-23-17/h5-6,11,13,21H,3-4,7-10H2,1-2H3/b20-14-
InChIKeyFQKKKBNBBXILOX-ZHZULCJRSA-N
MW345.40 g/mol
LogP3.52
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135702393) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135702393
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(/CC)C1=C(O)CC(c2ccc3c(c2)OCCO3)CC1=O
InChIInChI=1S/C19H23NO5/c1-3-14(20-25-4-2)19-15(21)9-13(10-16(19)22)12-5-6-17-18(11-12)24-8-7-23-17/h5-6,11,13,21H,3-4,7-10H2,1-2H3/b20-14-
InChIKeyFQKKKBNBBXILOX-ZHZULCJRSA-N
XLogP3.52
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 135492483
2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-(4-nitrophenyl)cyclohex-2-en-1-one
CID 135815804
4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide
CID 173411129
5-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenyl]-3-ethoxy-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]cyclohex-2-en-1-one
CID 167499469
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one
CID 81415943
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-prop-2-enylcyclohex-2-en-1-one
CID 136733865
ethyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoropropanoate
CID 171248717
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[1-[2-[2-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenoxy]ethoxy]ethyl]piperidin-4-yl]propyl]piperazin-1-yl]isoindole-1,3-dione
CID 167499492
3-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidine
CID 82281355
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2917176
(1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 162860299
7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
CID 14132415

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one (CID 135702393) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is CCO/N=C(/CC)C1=C(O)CC(c2ccc3c(c2)OCCO3)CC1=O.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is FQKKKBNBBXILOX-ZHZULCJRSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-14(20-25-4-2)19-15(21)9-13(10-16(19)22)12-5-6-17-18(11-12)24-8-7-23-17/h5-6,11,13,21H,3-4,7-10H2,1-2H3/b20-14-.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 345.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135702393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).