(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide

C24H26N2O4 — CID 102001285

IUPAC(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)cc1)N[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C24H26N2O4/c27-19-11-5-17(6-12-19)9-15-23(29)25-21-3-1-2-4-22(21)26-24(30)16-10-18-7-13-20(28)14-8-18/h5-16,21-22,27-28H,1-4H2,(H,25,29)(H,26,30)/b15-9+,16-10+/t21-,22-/m0/s1
InChIKeyXZYQCASREYCILV-WVOLPMMFSA-N
MW406.48 g/mol
LogP3.37
Rot. Bonds6

About (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide

(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide (PubChem CID 102001285) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
PubChem CID102001285
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)cc1)N[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C24H26N2O4/c27-19-11-5-17(6-12-19)9-15-23(29)25-21-3-1-2-4-22(21)26-24(30)16-10-18-7-13-20(28)14-8-18/h5-16,21-22,27-28H,1-4H2,(H,25,29)(H,26,30)/b15-9+,16-10+/t21-,22-/m0/s1
InChIKeyXZYQCASREYCILV-WVOLPMMFSA-N
XLogP3.37
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-hydroxycyclohexyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 55063743
(E)-3-phenyl-N-[(1S,2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 1334632
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
(E)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956851
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
3-[3-(4-hydroxyphenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
CID 77110079
(E)-3-(4-chlorophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103798353
(E)-3-(4-bromophenyl)-N-[2-(hydroxymethyl)cyclohexyl]prop-2-enamide
CID 103860499
N-(2-hydroxycyclohexyl)-3-(4-nitrophenyl)prop-2-enamide
CID 76941521
methyl 4-[(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]benzoate
CID 8902193
(E)-3-(4-hydroxyphenyl)-N-(2-oxooxolan-3-yl)prop-2-enamide
CID 102453318

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide (CID 102001285) is (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide is O=C(/C=C/c1ccc(O)cc1)N[C@H]1CCCC[C@@H]1NC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is XZYQCASREYCILV-WVOLPMMFSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-19-11-5-17(6-12-19)9-15-23(29)25-21-3-1-2-4-22(21)26-24(30)16-10-18-7-13-20(28)14-8-18/h5-16,21-22,27-28H,1-4H2,(H,25,29)(H,26,30)/b15-9+,16-10+/t21-,22-/m0/s1.
What are the key properties of (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide?
(E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 406.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 102001285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).