[3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C21H15ClN2O4 — CID 6240389

IUPAC[3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1cccc(/C=N\NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C21H15ClN2O4/c22-19-9-2-1-8-18(19)21(26)24-23-14-15-5-3-6-17(13-15)28-20(25)11-10-16-7-4-12-27-16/h1-14H,(H,24,26)/b11-10+,23-14-
InChIKeyBOHDIZNFKIWWRO-PCAIFWSDSA-N
MW394.81 g/mol
LogP4.32
Rot. Bonds6

About [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 6240389) has the molecular formula C21H15ClN2O4 and a molecular weight of 394.81 g/mol. Its IUPAC name is [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID6240389
Molecular FormulaC21H15ClN2O4
Molecular Weight394.81 g/mol
Exact Mass394.07
IUPAC Name[3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1cccc(/C=N\NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C21H15ClN2O4/c22-19-9-2-1-8-18(19)21(26)24-23-14-15-5-3-6-17(13-15)28-20(25)11-10-16-7-4-12-27-16/h1-14H,(H,24,26)/b11-10+,23-14-
InChIKeyBOHDIZNFKIWWRO-PCAIFWSDSA-N
XLogP4.32
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41339724
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 129440011
[3-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 41002765
[3-[[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 71950797
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 3983448
2-chloro-N-[(3-chlorophenyl)methylideneamino]benzamide
CID 689911
2-chloro-N-[[(Z)-4-(furan-2-yl)but-3-en-2-ylidene]amino]benzamide
CID 129440525
[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3520322
[3-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 6143334
[4-[(E)-[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 43907008
[4-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 5446419
[3-[(4-morpholin-4-ylphenyl)iminomethyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 1280920

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 6240389) is [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)Oc1cccc(/C=N\NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is BOHDIZNFKIWWRO-PCAIFWSDSA-N. The full InChI is InChI=1S/C21H15ClN2O4/c22-19-9-2-1-8-18(19)21(26)24-23-14-15-5-3-6-17(13-15)28-20(25)11-10-16-7-4-12-27-16/h1-14H,(H,24,26)/b11-10+,23-14-.
What are the key properties of [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
[3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 394.81 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 6240389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).