2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole

C23H22ClN3O3 — CID 22083517

IUPAC2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole
SMILESCCCCOc1c(C2=NCCN2)cc2cc(-c3cccc([N+](=O)[O-])c3)ccc2c1Cl
InChIInChI=1S/C23H22ClN3O3/c1-2-3-11-30-22-20(23-25-9-10-26-23)14-17-12-16(7-8-19(17)21(22)24)15-5-4-6-18(13-15)27(28)29/h4-8,12-14H,2-3,9-11H2,1H3,(H,25,26)
InChIKeyKDFWJEIOGKBYNC-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.60
Rot. Bonds7

About 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole

2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole (PubChem CID 22083517) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole
PubChem CID22083517
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole
SMILESCCCCOc1c(C2=NCCN2)cc2cc(-c3cccc([N+](=O)[O-])c3)ccc2c1Cl
InChIInChI=1S/C23H22ClN3O3/c1-2-3-11-30-22-20(23-25-9-10-26-23)14-17-12-16(7-8-19(17)21(22)24)15-5-4-6-18(13-15)27(28)29/h4-8,12-14H,2-3,9-11H2,1H3,(H,25,26)
InChIKeyKDFWJEIOGKBYNC-UHFFFAOYSA-N
XLogP5.60
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 18476254
2-[4-chloro-3-(2-methoxyethoxy)-7-thiophen-3-ylnaphthalen-2-yl]-4,5-dihydro-1H-imidazole
CID 10126516
2-[4-[(3-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82251895
2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole
CID 22083529
2-[7-(3-nitrophenyl)-2-benzofuran-1-yl]-4,5-dihydro-1H-imidazole
CID 57447537
2-(2-chloro-3-nitrophenyl)-4,5-dihydro-1H-imidazole
CID 166454548
2-(4-pentoxyphenyl)-4,5-dihydro-1H-imidazole
CID 110540504
2-[3-fluoro-4-(3-nitrophenoxy)phenyl]-4,5-dihydro-1H-imidazole
CID 82252404
2-[4-(2-methoxy-3-nitrophenyl)phenyl]-4,5-dihydro-1H-imidazole
CID 59615691
1-[4-(2-chloroethoxy)phenyl]-3-nitrobenzene
CID 39376854
1-nitro-3-octoxybenzene
CID 3442932
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556

Frequently Asked Questions

What is the IUPAC name of 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole (CID 22083517) is 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole is CCCCOc1c(C2=NCCN2)cc2cc(-c3cccc([N+](=O)[O-])c3)ccc2c1Cl.
What is the InChIKey of 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole?
The InChIKey is KDFWJEIOGKBYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-2-3-11-30-22-20(23-25-9-10-26-23)14-17-12-16(7-8-19(17)21(22)24)15-5-4-6-18(13-15)27(28)29/h4-8,12-14H,2-3,9-11H2,1H3,(H,25,26).
What are the key properties of 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole?
2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole has a molecular weight of 423.90 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butoxy-4-chloro-7-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 22083517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).