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

C21H18F2N2O3 — CID 25267666

IUPAC(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)c(F)c2)cc1)NO
InChIInChI=1S/C21H18F2N2O3/c22-18-9-6-15(12-19(18)23)17(21(27)24-16-7-8-16)11-14-3-1-13(2-4-14)5-10-20(26)25-28/h1-6,9-12,16,28H,7-8H2,(H,24,27)(H,25,26)/b10-5+,17-11+
InChIKeyOTLANCPCHDXHRP-CYBPPMFUSA-N
MW384.38 g/mol
LogP3.30
Rot. Bonds6

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

(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25267666) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is (E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID25267666
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)c(F)c2)cc1)NO
InChIInChI=1S/C21H18F2N2O3/c22-18-9-6-15(12-19(18)23)17(21(27)24-16-7-8-16)11-14-3-1-13(2-4-14)5-10-20(26)25-28/h1-6,9-12,16,28H,7-8H2,(H,24,27)(H,25,26)/b10-5+,17-11+
InChIKeyOTLANCPCHDXHRP-CYBPPMFUSA-N
XLogP3.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267317
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-[4-(dimethylamino)phenyl]-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25269094
N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 87568008
(E)-N-cyclopropyl-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-2-(4-methoxyphenyl)prop-2-enamide
CID 25266613
4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 87568790
(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
methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
CID 68767568
(E)-3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-2-(3H-1,2-benzodioxol-5-yl)-N-cyclopropylprop-2-enamide
CID 87568141
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 43388724

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25267666) is (E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(F)c(F)c2)cc1)NO.
What is the InChIKey of (E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is OTLANCPCHDXHRP-CYBPPMFUSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c22-18-9-6-15(12-19(18)23)17(21(27)24-16-7-8-16)11-14-3-1-13(2-4-14)5-10-20(26)25-28/h1-6,9-12,16,28H,7-8H2,(H,24,27)(H,25,26)/b10-5+,17-11+.
What are the key properties of (E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 384.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25267666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).