(E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide

C16H16N2O4 — CID 121127035

IUPAC(E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(Cc1ccoc1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-12(10-14-8-9-22-11-14)17-16(19)7-4-13-2-5-15(6-3-13)18(20)21/h2-9,11-12H,10H2,1H3,(H,17,19)/b7-4+
InChIKeyBTHHUJRSMRNMLB-QPJJXVBHSA-N
MW300.31 g/mol
LogP2.95
Rot. Bonds6

About (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 121127035) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID121127035
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(Cc1ccoc1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4/c1-12(10-14-8-9-22-11-14)17-16(19)7-4-13-2-5-15(6-3-13)18(20)21/h2-9,11-12H,10H2,1H3,(H,17,19)/b7-4+
InChIKeyBTHHUJRSMRNMLB-QPJJXVBHSA-N
XLogP2.95
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
(E)-N-(1-aminobutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 65193675
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 77046708
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
(E)-N-[1-(4-methylphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17328319
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
CID 882618
(E)-3-(4-aminophenyl)-N-(1-phenylpropan-2-yl)prop-2-enamide
CID 115344062

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 121127035) is (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide is CC(Cc1ccoc1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BTHHUJRSMRNMLB-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-12(10-14-8-9-22-11-14)17-16(19)7-4-13-2-5-15(6-3-13)18(20)21/h2-9,11-12H,10H2,1H3,(H,17,19)/b7-4+.
What are the key properties of (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 300.31 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(furan-3-yl)propan-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 121127035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).