4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol

C19H20N2O3 — CID 40517360

IUPAC4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol
SMILESCC[C@@H](C)c1ccc(O)c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O3/c1-3-14(2)16-8-11-19(22)18(13-16)20-12-4-5-15-6-9-17(10-7-15)21(23)24/h4-14,22H,3H2,1-2H3/b5-4+,20-12+/t14-/m1/s1
InChIKeyBPKLBAAQPKVDNQ-ZVUDUZCESA-N
MW324.38 g/mol
LogP5.23
Rot. Bonds6

About 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol

4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol (PubChem CID 40517360) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol
PubChem CID40517360
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol
SMILESCC[C@@H](C)c1ccc(O)c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O3/c1-3-14(2)16-8-11-19(22)18(13-16)20-12-4-5-15-6-9-17(10-7-15)21(23)24/h4-14,22H,3H2,1-2H3/b5-4+,20-12+/t14-/m1/s1
InChIKeyBPKLBAAQPKVDNQ-ZVUDUZCESA-N
XLogP5.23
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-4-phenylphenol
CID 6245849
2-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]iminomethyl]-6-nitrophenol
CID 135688136
2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol
CID 3469815
2-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137043484
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
2-[(5-butan-2-yl-2-hydroxyphenyl)iminomethyl]-4-[(2-chlorophenyl)methyl]-6-nitrophenol
CID 4010929
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
N-(2,5-dimethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-imine
CID 4102744
4-butan-2-yl-2-[[2-[(5-butan-2-yl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 137028699
(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol?
The IUPAC name of 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol (CID 40517360) is 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol.
What is the SMILES notation for 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol?
The canonical SMILES for 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol is CC[C@@H](C)c1ccc(O)c(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol?
The InChIKey is BPKLBAAQPKVDNQ-ZVUDUZCESA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-14(2)16-8-11-19(22)18(13-16)20-12-4-5-15-6-9-17(10-7-15)21(23)24/h4-14,22H,3H2,1-2H3/b5-4+,20-12+/t14-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol?
4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol has a molecular weight of 324.38 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol is sourced from PubChem (CID 40517360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).