1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one

C24H22N2O5 — CID 72688376

IUPAC1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C24H22N2O5/c27-19-13-15-25(16-14-19)18-7-5-17(6-8-18)23(28)11-9-20-10-12-24(31-20)21-3-1-2-4-22(21)26(29)30/h1-12,19,27H,13-16H2
InChIKeyDCSWYDAVRMPNHC-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.71
Rot. Bonds6

About 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one

1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 72688376) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
PubChem CID72688376
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(N2CCC(O)CC2)cc1
InChIInChI=1S/C24H22N2O5/c27-19-13-15-25(16-14-19)18-7-5-17(6-8-18)23(28)11-9-20-10-12-24(31-20)21-3-1-2-4-22(21)26(29)30/h1-12,19,27H,13-16H2
InChIKeyDCSWYDAVRMPNHC-UHFFFAOYSA-N
XLogP4.71
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
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-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17098484
1-cyclopropyl-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 874866
4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]benzonitrile
CID 24508679
3-[[4-[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 46632163
N-(4-morpholin-4-ylphenyl)-1-[5-(2-nitrophenyl)furan-2-yl]methanimine
CID 1275789
(E)-3-[5-(4-nitrophenyl)furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19558979
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
(E)-4-[5-(2-nitrophenyl)furan-2-yl]-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
CID 56669926
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 72688372
(Z)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 820959
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one (CID 72688376) is 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(N2CCC(O)CC2)cc1.
What is the InChIKey of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is DCSWYDAVRMPNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c27-19-13-15-25(16-14-19)18-7-5-17(6-8-18)23(28)11-9-20-10-12-24(31-20)21-3-1-2-4-22(21)26(29)30/h1-12,19,27H,13-16H2.
What are the key properties of 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one?
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 418.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 72688376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).