3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide

C18H14Cl2N2O4 — CID 9428053

IUPAC3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H14Cl2N2O4/c19-13-3-1-2-12(10-13)18(24)22-21-16(23)5-4-11-8-14(20)17-15(9-11)25-6-7-26-17/h1-5,8-10H,6-7H2,(H,21,23)(H,22,24)/b5-4+
InChIKeyRZXCODLEWDFUEO-SNAWJCMRSA-N
MW393.23 g/mol
LogP3.24
Rot. Bonds3

About 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide

3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide (PubChem CID 9428053) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide
PubChem CID9428053
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H14Cl2N2O4/c19-13-3-1-2-12(10-13)18(24)22-21-16(23)5-4-11-8-14(20)17-15(9-11)25-6-7-26-17/h1-5,8-10H,6-7H2,(H,21,23)(H,22,24)/b5-4+
InChIKeyRZXCODLEWDFUEO-SNAWJCMRSA-N
XLogP3.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]furan-2-carbohydrazide
CID 9428090
3-chloro-N'-[(Z)-3-phenylprop-2-enoyl]benzohydrazide
CID 2166903
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
3-chloro-N'-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]benzohydrazide
CID 9475643
1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea
CID 9427837
N'-[(E)-3-(4-bromophenyl)prop-2-enoyl]-3-chlorobenzohydrazide
CID 9475460
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 9402596
3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]-N-cyclopropylbenzamide
CID 24506433
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide (CID 9428053) is 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide?
The InChIKey is RZXCODLEWDFUEO-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c19-13-3-1-2-12(10-13)18(24)22-21-16(23)5-4-11-8-14(20)17-15(9-11)25-6-7-26-17/h1-5,8-10H,6-7H2,(H,21,23)(H,22,24)/b5-4+.
What are the key properties of 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide?
3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide has a molecular weight of 393.23 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 9428053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).