(1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol

C15H14ClNO4 — CID 78934285

IUPAC(1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol
SMILESC[C@H](O)c1cccc(OCc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H14ClNO4/c1-10(18)11-3-2-4-14(7-11)21-9-12-5-6-13(17(19)20)8-15(12)16/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyVUJIKIFJWMZSPA-JTQLQIEISA-N
MW307.73 g/mol
LogP3.88
Rot. Bonds5

About (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol

(1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol (PubChem CID 78934285) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol
PubChem CID78934285
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name(1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol
SMILESC[C@H](O)c1cccc(OCc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C15H14ClNO4/c1-10(18)11-3-2-4-14(7-11)21-9-12-5-6-13(17(19)20)8-15(12)16/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyVUJIKIFJWMZSPA-JTQLQIEISA-N
XLogP3.88
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.88
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

(1R)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanamine
CID 63368526
1-[3-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanol
CID 63745649
(1R)-1-[3-[(2,3-dichlorophenyl)methoxy]phenyl]ethanol
CID 107094586
1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
CID 155228250
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
CID 102670114
[5-[(2-chloro-4-nitrophenyl)methoxy]-2-pyridinyl]methanol
CID 79799534
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
5-[(2-chloro-4-nitrophenyl)methoxy]-2-fluoropyridine
CID 113296504
(1R)-1-[3-[(2-fluorophenyl)methoxy]phenyl]ethanol
CID 55189004
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
CID 78953005

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol (CID 78934285) is (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol is C[C@H](O)c1cccc(OCc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol?
The InChIKey is VUJIKIFJWMZSPA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-10(18)11-3-2-4-14(7-11)21-9-12-5-6-13(17(19)20)8-15(12)16/h2-8,10,18H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol?
(1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol has a molecular weight of 307.73 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol is sourced from PubChem (CID 78934285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).