(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate

C19H15F2NO7 — CID 24580414

IUPAC(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H15F2NO7/c1-11(23)12-3-6-14(7-4-12)28-18(24)8-5-13-9-16(27-2)17(29-19(20)21)10-15(13)22(25)26/h3-10,19H,1-2H3/b8-5+
InChIKeyVAXIJFMPBOPYPQ-VMPITWQZSA-N
MW407.33 g/mol
LogP4.03
Rot. Bonds8

About (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate

(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate (PubChem CID 24580414) has the molecular formula C19H15F2NO7 and a molecular weight of 407.33 g/mol. Its IUPAC name is (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate
PubChem CID24580414
Molecular FormulaC19H15F2NO7
Molecular Weight407.33 g/mol
Exact Mass407.08
IUPAC Name(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H15F2NO7/c1-11(23)12-3-6-14(7-4-12)28-18(24)8-5-13-9-16(27-2)17(29-19(20)21)10-15(13)22(25)26/h3-10,19H,1-2H3/b8-5+
InChIKeyVAXIJFMPBOPYPQ-VMPITWQZSA-N
XLogP4.03
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 47046293
(E)-1-(4-bromophenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-en-1-one
CID 24582561
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24582970
(4-methoxy-2-nitrophenyl) (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55388495
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-[(3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 43049975
(E)-N-(4-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enamide
CID 24580445
(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 24580410
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 43055210
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
(E)-3-[5-cyano-4-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015323
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate?
The IUPAC name of (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate (CID 24580414) is (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate?
The canonical SMILES for (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate?
The InChIKey is VAXIJFMPBOPYPQ-VMPITWQZSA-N. The full InChI is InChI=1S/C19H15F2NO7/c1-11(23)12-3-6-14(7-4-12)28-18(24)8-5-13-9-16(27-2)17(29-19(20)21)10-15(13)22(25)26/h3-10,19H,1-2H3/b8-5+.
What are the key properties of (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate?
(4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate has a molecular weight of 407.33 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 24580414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).