(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide

C20H21FN2O4 — CID 9160111

IUPAC(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4/c1-13-4-10-18(26-3)15(12-13)5-11-19(24)22-23-20(25)14(2)27-17-8-6-16(21)7-9-17/h4-12,14H,1-3H3,(H,22,24)(H,23,25)/b11-5+/t14-/m0/s1
InChIKeySEASNSCOTQPSLR-GJIAFCOMSA-N
MW372.40 g/mol
LogP2.77
Rot. Bonds6

About (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide

(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide (PubChem CID 9160111) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide
PubChem CID9160111
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O4/c1-13-4-10-18(26-3)15(12-13)5-11-19(24)22-23-20(25)14(2)27-17-8-6-16(21)7-9-17/h4-12,14H,1-3H3,(H,22,24)(H,23,25)/b11-5+/t14-/m0/s1
InChIKeySEASNSCOTQPSLR-GJIAFCOMSA-N
XLogP2.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 24566001
(2R)-N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9368256
(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(3-methylphenyl)prop-2-enoyl]propanehydrazide
CID 9367296
N'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55343921
(E)-N-[4-(difluoromethoxy)phenyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9192668
(2R)-2-(4-fluorophenoxy)-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]propanehydrazide
CID 9367846
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 24638289
(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(furan-2-yl)prop-2-enoyl]propanehydrazide
CID 7779836
N'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4-methylbenzohydrazide
CID 2672384
2-(2-fluorophenoxy)-N'-[3-(3-methylphenyl)prop-2-enoyl]propanehydrazide
CID 76859669
(E)-3-(2,5-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 9050989

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide?
The IUPAC name of (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide (CID 9160111) is (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide.
What is the SMILES notation for (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide?
The canonical SMILES for (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide is COc1ccc(C)cc1/C=C/C(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide?
The InChIKey is SEASNSCOTQPSLR-GJIAFCOMSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-13-4-10-18(26-3)15(12-13)5-11-19(24)22-23-20(25)14(2)27-17-8-6-16(21)7-9-17/h4-12,14H,1-3H3,(H,22,24)(H,23,25)/b11-5+/t14-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide?
(2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide has a molecular weight of 372.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenoxy)-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]propanehydrazide is sourced from PubChem (CID 9160111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).