4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate

C22H18ClN4O5- — CID 7101777

IUPAC4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate
SMILESO=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])cc2)CC1
InChIInChI=1S/C22H19ClN4O5/c23-16-12-15(21(28)19(13-16)27(30)31)14-24-17-3-5-18(6-4-17)25-7-9-26(10-8-25)22(29)20-2-1-11-32-20/h1-6,11-14,28H,7-10H2/p-1/b24-14+
InChIKeyLKGXQLVXJCIFJZ-ZVHZXABRSA-M
MW453.86 g/mol
LogP3.63
Rot. Bonds5

About 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate

4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate (PubChem CID 7101777) has the molecular formula C22H18ClN4O5- and a molecular weight of 453.86 g/mol. Its IUPAC name is 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate
PubChem CID7101777
Molecular FormulaC22H18ClN4O5-
Molecular Weight453.86 g/mol
Exact Mass453.10
IUPAC Name4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate
SMILESO=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])cc2)CC1
InChIInChI=1S/C22H19ClN4O5/c23-16-12-15(21(28)19(13-16)27(30)31)14-24-17-3-5-18(6-4-17)25-7-9-26(10-8-25)22(29)20-2-1-11-32-20/h1-6,11-14,28H,7-10H2/p-1/b24-14+
InChIKeyLKGXQLVXJCIFJZ-ZVHZXABRSA-M
XLogP3.63
TPSA115.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one
CID 3695765
[4-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1397300
4-chloro-2-[(4-fluorophenyl)iminomethyl]-6-nitrophenolate
CID 6921906
[4-(3-chlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 669410
[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 119041461
[4-(2-chloro-4-pyrrol-1-ylphenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 91674750
3-chloro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1088826
(3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92697437
2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3372370
4-chloro-2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenolate
CID 7983562
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate
CID 6910208

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate (CID 7101777) is 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate is O=C(c1ccco1)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])cc2)CC1.
What is the InChIKey of 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate?
The InChIKey is LKGXQLVXJCIFJZ-ZVHZXABRSA-M. The full InChI is InChI=1S/C22H19ClN4O5/c23-16-12-15(21(28)19(13-16)27(30)31)14-24-17-3-5-18(6-4-17)25-7-9-26(10-8-25)22(29)20-2-1-11-32-20/h1-6,11-14,28H,7-10H2/p-1/b24-14+.
What are the key properties of 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate?
4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate has a molecular weight of 453.86 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]iminomethyl]-6-nitrophenolate is sourced from PubChem (CID 7101777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).