3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene

C24H21NO4 — CID 23087493

IUPAC3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
SMILESCOc1ccc(C2=Cc3ccc(OCc4ccccc4)cc3CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21NO4/c1-28-21-11-12-23(24(15-21)25(26)27)20-8-7-19-14-22(10-9-18(19)13-20)29-16-17-5-3-2-4-6-17/h2-6,9-15H,7-8,16H2,1H3
InChIKeyCGKQUTWAMOHGPF-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.67
Rot. Bonds6

About 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene

3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene (PubChem CID 23087493) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
PubChem CID23087493
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene
SMILESCOc1ccc(C2=Cc3ccc(OCc4ccccc4)cc3CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21NO4/c1-28-21-11-12-23(24(15-21)25(26)27)20-8-7-19-14-22(10-9-18(19)13-20)29-16-17-5-3-2-4-6-17/h2-6,9-15H,7-8,16H2,1H3
InChIKeyCGKQUTWAMOHGPF-UHFFFAOYSA-N
XLogP5.67
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene?
The IUPAC name of 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene (CID 23087493) is 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene.
What is the SMILES notation for 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene?
The canonical SMILES for 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene is COc1ccc(C2=Cc3ccc(OCc4ccccc4)cc3CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene?
The InChIKey is CGKQUTWAMOHGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-28-21-11-12-23(24(15-21)25(26)27)20-8-7-19-14-22(10-9-18(19)13-20)29-16-17-5-3-2-4-6-17/h2-6,9-15H,7-8,16H2,1H3.
What are the key properties of 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene?
3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene has a molecular weight of 387.44 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2-nitrophenyl)-7-phenylmethoxy-1,2-dihydronaphthalene is sourced from PubChem (CID 23087493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).