(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C24H18F2N2O4 — CID 16580996

IUPAC(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1OC(F)F
InChIInChI=1S/C24H18F2N2O4/c1-30-21-14-15(6-12-20(21)32-24(25)26)7-13-22(29)27-17-10-8-16(9-11-17)23-28-18-4-2-3-5-19(18)31-23/h2-14,24H,1H3,(H,27,29)/b13-7+
InChIKeyUJVDPBLEBXVNMK-NTUHNPAUSA-N
MW436.41 g/mol
LogP5.76
Rot. Bonds7

About (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 16580996) has the molecular formula C24H18F2N2O4 and a molecular weight of 436.41 g/mol. Its IUPAC name is (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID16580996
Molecular FormulaC24H18F2N2O4
Molecular Weight436.41 g/mol
Exact Mass436.12
IUPAC Name(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1OC(F)F
InChIInChI=1S/C24H18F2N2O4/c1-30-21-14-15(6-12-20(21)32-24(25)26)7-13-22(29)27-17-10-8-16(9-11-17)23-28-18-4-2-3-5-19(18)31-23/h2-14,24H,1H3,(H,27,29)/b13-7+
InChIKeyUJVDPBLEBXVNMK-NTUHNPAUSA-N
XLogP5.76
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 24599431
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 21214049
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26665909
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide
CID 75400350
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(2-fluorophenyl)prop-2-enamide
CID 16581005
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26665899

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 16580996) is (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1OC(F)F.
What is the InChIKey of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is UJVDPBLEBXVNMK-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H18F2N2O4/c1-30-21-14-15(6-12-20(21)32-24(25)26)7-13-22(29)27-17-10-8-16(9-11-17)23-28-18-4-2-3-5-19(18)31-23/h2-14,24H,1H3,(H,27,29)/b13-7+.
What are the key properties of (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 436.41 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 16580996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).