(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

C28H28FN3O6 — CID 6023663

IUPAC(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)CC1CCCO1
InChIInChI=1S/C28H28FN3O6/c29-23-10-5-22(6-11-23)17-30(18-25-3-1-15-37-25)28(34)20-31(19-26-4-2-16-38-26)27(33)14-9-21-7-12-24(13-8-21)32(35)36/h1,3,5-15,26H,2,4,16-20H2/b14-9+
InChIKeyVUQCMAQUGDCMRB-NTEUORMPSA-N
MW521.55 g/mol
LogP4.58
Rot. Bonds11

About (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6023663) has the molecular formula C28H28FN3O6 and a molecular weight of 521.55 g/mol. Its IUPAC name is (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID6023663
Molecular FormulaC28H28FN3O6
Molecular Weight521.55 g/mol
Exact Mass521.20
IUPAC Name(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)CC1CCCO1
InChIInChI=1S/C28H28FN3O6/c29-23-10-5-22(6-11-23)17-30(18-25-3-1-15-37-25)28(34)20-31(19-26-4-2-16-38-26)27(33)14-9-21-7-12-24(13-8-21)32(35)36/h1,3,5-15,26H,2,4,16-20H2/b14-9+
InChIKeyVUQCMAQUGDCMRB-NTEUORMPSA-N
XLogP4.58
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 92519012
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3638963
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4040954
N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
CID 93110167
N-butyl-N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 93110023
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]nonanamide
CID 98396498
N-[(4-fluorophenyl)methyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 19119950
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
CID 71915579
2-[(3-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4059297
(E)-N-cyclopropyl-N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 7430792
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
CID 92519037

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6023663) is (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)CC1CCCO1.
What is the InChIKey of (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is VUQCMAQUGDCMRB-NTEUORMPSA-N. The full InChI is InChI=1S/C28H28FN3O6/c29-23-10-5-22(6-11-23)17-30(18-25-3-1-15-37-25)28(34)20-31(19-26-4-2-16-38-26)27(33)14-9-21-7-12-24(13-8-21)32(35)36/h1,3,5-15,26H,2,4,16-20H2/b14-9+.
What are the key properties of (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 521.55 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6023663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).