(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile

C19H17ClN2O3 — CID 124549123

IUPAC(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCC[C@H](C)Oc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C19H17ClN2O3/c1-3-13(2)25-19-8-7-14(10-18(19)20)9-16(12-21)15-5-4-6-17(11-15)22(23)24/h4-11,13H,3H2,1-2H3/b16-9-/t13-/m0/s1
InChIKeyQNKUKOYKSICVGR-LWLPBDFMSA-N
MW356.81 g/mol
LogP5.49
Rot. Bonds6

About (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile

(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 124549123) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID124549123
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCC[C@H](C)Oc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C19H17ClN2O3/c1-3-13(2)25-19-8-7-14(10-18(19)20)9-16(12-21)15-5-4-6-17(11-15)22(23)24/h4-11,13H,3H2,1-2H3/b16-9-/t13-/m0/s1
InChIKeyQNKUKOYKSICVGR-LWLPBDFMSA-N
XLogP5.49
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.81
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate
CID 2239101
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124545500
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
2-[2-chloro-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 124549917
(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126397295
3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3448728

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 124549123) is (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile is CC[C@H](C)Oc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is QNKUKOYKSICVGR-LWLPBDFMSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-3-13(2)25-19-8-7-14(10-18(19)20)9-16(12-21)15-5-4-6-17(11-15)22(23)24/h4-11,13H,3H2,1-2H3/b16-9-/t13-/m0/s1.
What are the key properties of (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 356.81 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 124549123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).