7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol

C19H17NO4 — CID 102319739

IUPAC7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
SMILESCOc1ccc2ccc(O)c([C@@H](C[N+](=O)[O-])c3ccccc3)c2c1
InChIInChI=1S/C19H17NO4/c1-24-15-9-7-14-8-10-18(21)19(16(14)11-15)17(12-20(22)23)13-5-3-2-4-6-13/h2-11,17,21H,12H2,1H3/t17-/m0/s1
InChIKeyHJCUNUNMDCFADM-KRWDZBQOSA-N
MW323.35 g/mol
LogP3.96
Rot. Bonds5

About 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol

7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol (PubChem CID 102319739) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol.

Molecular Properties

Compound Name7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
PubChem CID102319739
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol
SMILESCOc1ccc2ccc(O)c([C@@H](C[N+](=O)[O-])c3ccccc3)c2c1
InChIInChI=1S/C19H17NO4/c1-24-15-9-7-14-8-10-18(21)19(16(14)11-15)17(12-20(22)23)13-5-3-2-4-6-13/h2-11,17,21H,12H2,1H3/t17-/m0/s1
InChIKeyHJCUNUNMDCFADM-KRWDZBQOSA-N
XLogP3.96
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-methoxy-3-[(1R)-2-nitro-1-phenylethyl]-1H-indole
CID 93117865
4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one
CID 54682627
5-methoxy-3-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 93117864
5-(2-hydroxyphenyl)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,2-dihydropyrazol-3-one
CID 992950
4-hydroxy-7-methoxy-3-(2-nitro-1-phenylethyl)naphthalene-1,2-dione
CID 102395758
2-(4-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 1144826
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
5-methoxy-3-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102154292
3-[1-(3-methoxyphenyl)-2-nitroethyl]-1,2-dimethylindole
CID 102365187
(2-nitro-1-phenylethyl)benzene
CID 11521460
1-methoxy-4-(2-nitro-1-phenylethyl)sulfonylbenzene
CID 15312289
4-methoxy-2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982844

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol?
The IUPAC name of 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol (CID 102319739) is 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol.
What is the SMILES notation for 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol?
The canonical SMILES for 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol is COc1ccc2ccc(O)c([C@@H](C[N+](=O)[O-])c3ccccc3)c2c1.
What is the InChIKey of 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol?
The InChIKey is HJCUNUNMDCFADM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17NO4/c1-24-15-9-7-14-8-10-18(21)19(16(14)11-15)17(12-20(22)23)13-5-3-2-4-6-13/h2-11,17,21H,12H2,1H3/t17-/m0/s1.
What are the key properties of 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol?
7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol has a molecular weight of 323.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[(1S)-2-nitro-1-phenylethyl]naphthalen-2-ol is sourced from PubChem (CID 102319739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).