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

C21H18F2N2O3 — CID 75400350

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3ccc[nH]3)cc2)ccc1OC(F)F
InChIInChI=1S/C21H18F2N2O3/c1-27-19-13-14(4-10-18(19)28-21(22)23)5-11-20(26)25-16-8-6-15(7-9-16)17-3-2-12-24-17/h2-13,21,24H,1H3,(H,25,26)/b11-5+
InChIKeyRTWWBDSVVDBTLC-VZUCSPMQSA-N
MW384.38 g/mol
LogP4.94
Rot. Bonds7

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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide (PubChem CID 75400350) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide
PubChem CID75400350
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(-c3ccc[nH]3)cc2)ccc1OC(F)F
InChIInChI=1S/C21H18F2N2O3/c1-27-19-13-14(4-10-18(19)28-21(22)23)5-11-20(26)25-16-8-6-15(7-9-16)17-3-2-12-24-17/h2-13,21,24H,1H3,(H,25,26)/b11-5+
InChIKeyRTWWBDSVVDBTLC-VZUCSPMQSA-N
XLogP4.94
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26665899
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16580996
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
4-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 2392872
4-[[(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885040
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26665909
(E)-3-(4-but-3-en-2-yloxy-3-methoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 122498377
(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-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide (CID 75400350) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(-c3ccc[nH]3)cc2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide?
The InChIKey is RTWWBDSVVDBTLC-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-27-19-13-14(4-10-18(19)28-21(22)23)5-11-20(26)25-16-8-6-15(7-9-16)17-3-2-12-24-17/h2-13,21,24H,1H3,(H,25,26)/b11-5+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide has a molecular weight of 384.38 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(1H-pyrrol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 75400350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).