(E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C25H26N2O4 — CID 25268739

IUPAC(E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C(=C\c2ccc(OCC3CC3)cc2)C(=O)NC2CC2)cc1)NO
InChIInChI=1S/C25H26N2O4/c28-24(27-30)14-7-17-3-8-20(9-4-17)23(25(29)26-21-10-11-21)15-18-5-12-22(13-6-18)31-16-19-1-2-19/h3-9,12-15,19,21,30H,1-2,10-11,16H2,(H,26,29)(H,27,28)/b14-7+,23-15+
InChIKeyULUFTLHWTRGAQQ-GREVIXSFSA-N
MW418.49 g/mol
LogP3.81
Rot. Bonds9

About (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

(E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25268739) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID25268739
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C(=C\c2ccc(OCC3CC3)cc2)C(=O)NC2CC2)cc1)NO
InChIInChI=1S/C25H26N2O4/c28-24(27-30)14-7-17-3-8-20(9-4-17)23(25(29)26-21-10-11-21)15-18-5-12-22(13-6-18)31-16-19-1-2-19/h3-9,12-15,19,21,30H,1-2,10-11,16H2,(H,26,29)(H,27,28)/b14-7+,23-15+
InChIKeyULUFTLHWTRGAQQ-GREVIXSFSA-N
XLogP3.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25268739) is (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(/C(=C\c2ccc(OCC3CC3)cc2)C(=O)NC2CC2)cc1)NO.
What is the InChIKey of (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is ULUFTLHWTRGAQQ-GREVIXSFSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-24(27-30)14-7-17-3-8-20(9-4-17)23(25(29)26-21-10-11-21)15-18-5-12-22(13-6-18)31-16-19-1-2-19/h3-9,12-15,19,21,30H,1-2,10-11,16H2,(H,26,29)(H,27,28)/b14-7+,23-15+.
What are the key properties of (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 418.49 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25268739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).