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

C22H22N2O4 — CID 87568008

IUPACN-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C(=Cc2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1
InChIInChI=1S/C22H22N2O4/c1-28-19-11-7-17(8-12-19)20(22(26)23-18-9-10-18)14-16-4-2-15(3-5-16)6-13-21(25)24-27/h2-8,11-14,18,27H,9-10H2,1H3,(H,23,26)(H,24,25)/b13-6+,20-14?
InChIKeyXYZMQRHINSTRKM-BPJVLKSPSA-N
MW378.43 g/mol
LogP3.03
Rot. Bonds7

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

N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide (PubChem CID 87568008) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
PubChem CID87568008
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C(=Cc2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1
InChIInChI=1S/C22H22N2O4/c1-28-19-11-7-17(8-12-19)20(22(26)23-18-9-10-18)14-16-4-2-15(3-5-16)6-13-21(25)24-27/h2-8,11-14,18,27H,9-10H2,1H3,(H,23,26)(H,24,25)/b13-6+,20-14?
InChIKeyXYZMQRHINSTRKM-BPJVLKSPSA-N
XLogP3.03
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.03
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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Related Compounds

(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 25266613
(Z)-2-(4-cyclopentyloxyphenyl)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 87567769
3-(4-cyclopentyloxyphenyl)-N-cyclopropyl-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74440262
(E)-N-cyclopropyl-3-[4-(cyclopropylmethoxy)phenyl]-2-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25268739
(E)-N-cyclopropyl-2-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25269094
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267666
4-[[[4-[(E)-3-(cyclopropylamino)-2-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 59575493
N-cycloheptyl-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2930228
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74439489
(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267317
methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
CID 68767568

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide (CID 87568008) is N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C(=Cc2ccc(/C=C/C(=O)NO)cc2)C(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is XYZMQRHINSTRKM-BPJVLKSPSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-19-11-7-17(8-12-19)20(22(26)23-18-9-10-18)14-16-4-2-15(3-5-16)6-13-21(25)24-27/h2-8,11-14,18,27H,9-10H2,1H3,(H,23,26)(H,24,25)/b13-6+,20-14?.
What are the key properties of N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide?
N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 87568008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).