(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

C19H20N2O3 — CID 40584642

IUPAC(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O3/c1-3-14(2)16-7-9-17(10-8-16)20-19(22)13-6-15-4-11-18(12-5-15)21(23)24/h4-14H,3H2,1-2H3,(H,20,22)/b13-6+/t14-/m1/s1
InChIKeyUGCNQRUXGRLECQ-YGLIYXGISA-N
MW324.38 g/mol
LogP4.76
Rot. Bonds6

About (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 40584642) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID40584642
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O3/c1-3-14(2)16-7-9-17(10-8-16)20-19(22)13-6-15-4-11-18(12-5-15)21(23)24/h4-14H,3H2,1-2H3,(H,20,22)/b13-6+/t14-/m1/s1
InChIKeyUGCNQRUXGRLECQ-YGLIYXGISA-N
XLogP4.76
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2268619
(Z)-N-(4-butan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22305599
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 5115471
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 17194349
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319
N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 46760529

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 40584642) is (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is CC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UGCNQRUXGRLECQ-YGLIYXGISA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-14(2)16-7-9-17(10-8-16)20-19(22)13-6-15-4-11-18(12-5-15)21(23)24/h4-14H,3H2,1-2H3,(H,20,22)/b13-6+/t14-/m1/s1.
What are the key properties of (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 324.38 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 40584642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).