(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol

C17H17NO5 — CID 101436281

IUPAC(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol
SMILESCOc1cc2c(cc1O)[C@H](c1ccc([N+](=O)[O-])cc1)OCCC2
InChIInChI=1S/C17H17NO5/c1-22-16-9-12-3-2-8-23-17(14(12)10-15(16)19)11-4-6-13(7-5-11)18(20)21/h4-7,9-10,17,19H,2-3,8H2,1H3/t17-/m0/s1
InChIKeyPGQSWVZASIICGC-KRWDZBQOSA-N
MW315.32 g/mol
LogP3.36
Rot. Bonds3

About (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol

(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol (PubChem CID 101436281) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol.

Molecular Properties

Compound Name(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol
PubChem CID101436281
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol
SMILESCOc1cc2c(cc1O)[C@H](c1ccc([N+](=O)[O-])cc1)OCCC2
InChIInChI=1S/C17H17NO5/c1-22-16-9-12-3-2-8-23-17(14(12)10-15(16)19)11-4-6-13(7-5-11)18(20)21/h4-7,9-10,17,19H,2-3,8H2,1H3/t17-/m0/s1
InChIKeyPGQSWVZASIICGC-KRWDZBQOSA-N
XLogP3.36
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
6-bromo-7-methoxy-3-methyl-1-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 21249974
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
6-methoxy-1-methyl-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 23806167
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-nitrophenol
CID 3091754
4-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]-N,N-dimethylaniline
CID 129364828
4-(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)-N,N-dimethylaniline
CID 11551393
2-methoxy-4-(oxolan-2-yl)phenol
CID 70616633
ethane;2-methoxy-4-nitrophenol
CID 91188946
[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 2223283
1-cyclopropyl-6-methoxy-2-[(5-nitrofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 23806168

Frequently Asked Questions

What is the IUPAC name of (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol?
The IUPAC name of (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol (CID 101436281) is (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol.
What is the SMILES notation for (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol?
The canonical SMILES for (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol is COc1cc2c(cc1O)[C@H](c1ccc([N+](=O)[O-])cc1)OCCC2.
What is the InChIKey of (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol?
The InChIKey is PGQSWVZASIICGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-16-9-12-3-2-8-23-17(14(12)10-15(16)19)11-4-6-13(7-5-11)18(20)21/h4-7,9-10,17,19H,2-3,8H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol?
(1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol has a molecular weight of 315.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-methoxy-1-(4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzoxepin-8-ol is sourced from PubChem (CID 101436281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).