(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C21H23F2NO4 — CID 52707582

IUPAC(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCCCCOc1ccccc1NC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C21H23F2NO4/c1-3-4-13-27-17-8-6-5-7-16(17)24-20(25)12-10-15-9-11-18(28-21(22)23)19(14-15)26-2/h5-12,14,21H,3-4,13H2,1-2H3,(H,24,25)/b12-10+
InChIKeyHIUBILMVYODOLL-ZRDIBKRKSA-N
MW391.41 g/mol
LogP5.13
Rot. Bonds10

About (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 52707582) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID52707582
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCCCCOc1ccccc1NC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C21H23F2NO4/c1-3-4-13-27-17-8-6-5-7-16(17)24-20(25)12-10-15-9-11-18(28-21(22)23)19(14-15)26-2/h5-12,14,21H,3-4,13H2,1-2H3,(H,24,25)/b12-10+
InChIKeyHIUBILMVYODOLL-ZRDIBKRKSA-N
XLogP5.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
3-(3-bromo-4-methoxyphenyl)-N-(2-butoxyphenyl)prop-2-enamide
CID 3609186
(E)-N-(2,5-diethoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26179996
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
(E)-3-(3-butoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
CID 89064875
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
(E)-N-[2-(difluoromethylsulfonyl)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 55340127
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55737442
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 38573380

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 52707582) is (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is CCCCOc1ccccc1NC(=O)/C=C/c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is HIUBILMVYODOLL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-3-4-13-27-17-8-6-5-7-16(17)24-20(25)12-10-15-9-11-18(28-21(22)23)19(14-15)26-2/h5-12,14,21H,3-4,13H2,1-2H3,(H,24,25)/b12-10+.
What are the key properties of (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 391.41 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 52707582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).