5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine

C26H24Cl2N2O — CID 110529915

IUPAC5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
SMILESCCCOc1c(Cl)cc(-c2nc3ccc4ccccc4c3c3c2CN(C)CC3)cc1Cl
InChIInChI=1S/C26H24Cl2N2O/c1-3-12-31-26-21(27)13-17(14-22(26)28)25-20-15-30(2)11-10-19(20)24-18-7-5-4-6-16(18)8-9-23(24)29-25/h4-9,13-14H,3,10-12,15H2,1-2H3
InChIKeyLJKIHMZVWCLDPL-UHFFFAOYSA-N
MW451.40 g/mol
LogP7.14
Rot. Bonds4

About 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine

5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine (PubChem CID 110529915) has the molecular formula C26H24Cl2N2O and a molecular weight of 451.40 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine.

Molecular Properties

Compound Name5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
PubChem CID110529915
Molecular FormulaC26H24Cl2N2O
Molecular Weight451.40 g/mol
Exact Mass450.13
IUPAC Name5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
SMILESCCCOc1c(Cl)cc(-c2nc3ccc4ccccc4c3c3c2CN(C)CC3)cc1Cl
InChIInChI=1S/C26H24Cl2N2O/c1-3-12-31-26-21(27)13-17(14-22(26)28)25-20-15-30(2)11-10-19(20)24-18-7-5-4-6-16(18)8-9-23(24)29-25/h4-9,13-14H,3,10-12,15H2,1-2H3
InChIKeyLJKIHMZVWCLDPL-UHFFFAOYSA-N
XLogP7.14
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dichloro-4-ethoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531145
2-chloro-4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-6-methoxyphenol
CID 136781639
5-(3-methoxyphenyl)-3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110533529
3-ethyl-5-(3-methoxy-2-propoxyphenyl)-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110530930
4-(3-benzyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-2-chlorophenol
CID 136781562
5-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110531335
2-methoxy-5-(3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)phenol
CID 110532509
3-propyl-5-[3-(trifluoromethyl)phenyl]-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110531259
5-(4-methoxy-3-nitrophenyl)-3-propyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110530904
5-(3-methoxy-5-nitro-4-propoxyphenyl)-1,2,3,4-tetrahydronaphtho[2,1-c][2,7]naphthyridine
CID 110530222
4-(3-ethyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridin-5-yl)-N,N-dimethylaniline
CID 110533610
3-ethyl-5-(3-phenylmethoxyphenyl)-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine
CID 110530166

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine?
The IUPAC name of 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine (CID 110529915) is 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine.
What is the SMILES notation for 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine?
The canonical SMILES for 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine is CCCOc1c(Cl)cc(-c2nc3ccc4ccccc4c3c3c2CN(C)CC3)cc1Cl.
What is the InChIKey of 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine?
The InChIKey is LJKIHMZVWCLDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O/c1-3-12-31-26-21(27)13-17(14-22(26)28)25-20-15-30(2)11-10-19(20)24-18-7-5-4-6-16(18)8-9-23(24)29-25/h4-9,13-14H,3,10-12,15H2,1-2H3.
What are the key properties of 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine?
5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine has a molecular weight of 451.40 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-propoxyphenyl)-3-methyl-2,4-dihydro-1H-naphtho[2,1-c][2,7]naphthyridine is sourced from PubChem (CID 110529915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).