(Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide

C27H25FN2O5 — CID 87472781

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2F)cc1OC
InChIInChI=1S/C27H25FN2O5/c1-34-24-13-11-20(16-25(24)35-2)15-22(21-5-3-4-6-23(21)28)27(32)29-17-19-9-7-18(8-10-19)12-14-26(31)30-33/h3-16,33H,17H2,1-2H3,(H,29,32)(H,30,31)/b14-12+,22-15-
InChIKeyNWUWUVAZIAPRNC-NSLMBMCXSA-N
MW476.50 g/mol
LogP4.22
Rot. Bonds9

About (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide

(Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide (PubChem CID 87472781) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide
PubChem CID87472781
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2F)cc1OC
InChIInChI=1S/C27H25FN2O5/c1-34-24-13-11-20(16-25(24)35-2)15-22(21-5-3-4-6-23(21)28)27(32)29-17-19-9-7-18(8-10-19)12-14-26(31)30-33/h3-16,33H,17H2,1-2H3,(H,29,32)(H,30,31)/b14-12+,22-15-
InChIKeyNWUWUVAZIAPRNC-NSLMBMCXSA-N
XLogP4.22
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
CID 59475037
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenyl)-2-methylprop-2-enamide
CID 110298659
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]prop-2-enamide
CID 43911045
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779966
(E)-3-[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl]-N-hydroxyprop-2-enamide
CID 11068279
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide (CID 87472781) is (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide is COc1ccc(/C=C(\C(=O)NCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc2F)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide?
The InChIKey is NWUWUVAZIAPRNC-NSLMBMCXSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-34-24-13-11-20(16-25(24)35-2)15-22(21-5-3-4-6-23(21)28)27(32)29-17-19-9-7-18(8-10-19)12-14-26(31)30-33/h3-16,33H,17H2,1-2H3,(H,29,32)(H,30,31)/b14-12+,22-15-.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide?
(Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide has a molecular weight of 476.50 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 87472781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).