N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine

C28H28FN5O3 — CID 148992014

IUPACN,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine
SMILESCCNc1cc(Oc2cccc3cc(N(CC)CC)ccc23)c(/N=N/c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C28H28FN5O3/c1-4-30-25-18-28(26(17-24(25)29)32-31-20-10-12-21(13-11-20)34(35)36)37-27-9-7-8-19-16-22(14-15-23(19)27)33(5-2)6-3/h7-18,30H,4-6H2,1-3H3/b32-31+
InChIKeyPXWWDTSLCKFVCC-QNEJGDQOSA-N
MW501.56 g/mol
LogP8.37
Rot. Bonds10

About N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine

N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine (PubChem CID 148992014) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine.

Molecular Properties

Compound NameN,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine
PubChem CID148992014
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine
SMILESCCNc1cc(Oc2cccc3cc(N(CC)CC)ccc23)c(/N=N/c2ccc([N+](=O)[O-])cc2)cc1F
InChIInChI=1S/C28H28FN5O3/c1-4-30-25-18-28(26(17-24(25)29)32-31-20-10-12-21(13-11-20)34(35)36)37-27-9-7-8-19-16-22(14-15-23(19)27)33(5-2)6-3/h7-18,30H,4-6H2,1-3H3/b32-31+
InChIKeyPXWWDTSLCKFVCC-QNEJGDQOSA-N
XLogP8.37
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

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CID 71367494
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CID 102149168
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
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N-ethyl-N-[2-[1-[2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl]-4-[(4-nitrophenyl)diazenyl]aniline
CID 102574187
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
[6-(5,6-diethylnaphthalen-1-yl)oxy-2,3-dihydro-1H-indol-5-yl]-(4-nitrophenyl)diazene
CID 175120099
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-ethylanilino]ethyl trifluoromethanesulfonate
CID 134222535
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
N-ethyl-3-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662799
1,6-bis(4-nitrophenoxy)naphthalene
CID 54368809
3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
CID 80880492
3-(4-chloro-2-methylphenoxy)-N-ethyl-2-nitroaniline
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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine?
The IUPAC name of N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine (CID 148992014) is N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine.
What is the SMILES notation for N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine?
The canonical SMILES for N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine is CCNc1cc(Oc2cccc3cc(N(CC)CC)ccc23)c(/N=N/c2ccc([N+](=O)[O-])cc2)cc1F.
What is the InChIKey of N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine?
The InChIKey is PXWWDTSLCKFVCC-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-4-30-25-18-28(26(17-24(25)29)32-31-20-10-12-21(13-11-20)34(35)36)37-27-9-7-8-19-16-22(14-15-23(19)27)33(5-2)6-3/h7-18,30H,4-6H2,1-3H3/b32-31+.
What are the key properties of N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine?
N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine has a molecular weight of 501.56 g/mol, XLogP of 8.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[5-(ethylamino)-4-fluoro-2-[(4-nitrophenyl)diazenyl]phenoxy]naphthalen-2-amine is sourced from PubChem (CID 148992014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).