(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

C18H15F2N3O4 — CID 26665899

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)ccc1OC(F)F
InChIInChI=1S/C18H15F2N3O4/c1-26-15-8-10(2-6-14(15)27-17(19)20)3-7-16(24)21-11-4-5-12-13(9-11)23-18(25)22-12/h2-9,17H,1H3,(H,21,24)(H2,22,23,25)/b7-3+
InChIKeyFBYBPKSWAZHAHE-XVNBXDOJSA-N
MW375.33 g/mol
LogP3.12
Rot. Bonds6

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (PubChem CID 26665899) has the molecular formula C18H15F2N3O4 and a molecular weight of 375.33 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
PubChem CID26665899
Molecular FormulaC18H15F2N3O4
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)ccc1OC(F)F
InChIInChI=1S/C18H15F2N3O4/c1-26-15-8-10(2-6-14(15)27-17(19)20)3-7-16(24)21-11-4-5-12-13(9-11)23-18(25)22-12/h2-9,17H,1H3,(H,21,24)(H2,22,23,25)/b7-3+
InChIKeyFBYBPKSWAZHAHE-XVNBXDOJSA-N
XLogP3.12
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide
CID 75400350
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26665909
N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide
CID 55711543
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 18226955
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26690510
4-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 2392872
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (CID 26665899) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The InChIKey is FBYBPKSWAZHAHE-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H15F2N3O4/c1-26-15-8-10(2-6-14(15)27-17(19)20)3-7-16(24)21-11-4-5-12-13(9-11)23-18(25)22-12/h2-9,17H,1H3,(H,21,24)(H2,22,23,25)/b7-3+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide has a molecular weight of 375.33 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 26665899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).