methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate

C30H27FN2O4 — CID 68767568

IUPACmethyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C=Cc2ccc(/C=C(/C(=O)NC3CC3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C30H27FN2O4/c1-37-30(36)24-9-6-22(7-10-24)19-32-28(34)17-8-20-2-4-21(5-3-20)18-27(29(35)33-26-15-16-26)23-11-13-25(31)14-12-23/h2-14,17-18,26H,15-16,19H2,1H3,(H,32,34)(H,33,35)/b17-8?,27-18+
InChIKeyLVLBGLJNIOHCCM-ASQQTUJNSA-N
MW498.55 g/mol
LogP4.76
Rot. Bonds9

About methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate

methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate (PubChem CID 68767568) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
PubChem CID68767568
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Namemethyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C=Cc2ccc(/C=C(/C(=O)NC3CC3)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C30H27FN2O4/c1-37-30(36)24-9-6-22(7-10-24)19-32-28(34)17-8-20-2-4-21(5-3-20)18-27(29(35)33-26-15-16-26)23-11-13-25(31)14-12-23/h2-14,17-18,26H,15-16,19H2,1H3,(H,32,34)(H,33,35)/b17-8?,27-18+
InChIKeyLVLBGLJNIOHCCM-ASQQTUJNSA-N
XLogP4.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate with MolForge

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Related Compounds

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-[(E)-3-(cyclopropylamino)-2-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 59575493
methyl 4-[(E)-3-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 134052075
(E)-3-(4-fluorophenyl)-N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-2-phenylprop-2-enamide
CID 59475037
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
4-[[[4-[(E)-3-(cyclopropylamino)-2-(3-fluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 59575500
(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-2-(3,4-difluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267666
4-[[[4-[(Z)-3-(cyclopropylamino)-2-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]methyl]-N-hydroxybenzamide
CID 87568790
(E)-N-cyclopropyl-2-(3-fluorophenyl)-3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 25267317

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate (CID 68767568) is methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C=Cc2ccc(/C=C(/C(=O)NC3CC3)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate?
The InChIKey is LVLBGLJNIOHCCM-ASQQTUJNSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-37-30(36)24-9-6-22(7-10-24)19-32-28(34)17-8-20-2-4-21(5-3-20)18-27(29(35)33-26-15-16-26)23-11-13-25(31)14-12-23/h2-14,17-18,26H,15-16,19H2,1H3,(H,32,34)(H,33,35)/b17-8?,27-18+.
What are the key properties of methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate?
methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate has a molecular weight of 498.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoylamino]methyl]benzoate is sourced from PubChem (CID 68767568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).