(E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide

C22H25F2NO4 — CID 55747210

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide
SMILESCCCOc1ccc(C(C)NC(=O)/C=C/c2ccccc2OC(F)F)cc1OC
InChIInChI=1S/C22H25F2NO4/c1-4-13-28-19-11-9-17(14-20(19)27-3)15(2)25-21(26)12-10-16-7-5-6-8-18(16)29-22(23)24/h5-12,14-15,22H,4,13H2,1-3H3,(H,25,26)/b12-10+
InChIKeyYQXORXWPZGZYLS-ZRDIBKRKSA-N
MW405.44 g/mol
LogP4.98
Rot. Bonds10

About (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide (PubChem CID 55747210) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide
PubChem CID55747210
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide
SMILESCCCOc1ccc(C(C)NC(=O)/C=C/c2ccccc2OC(F)F)cc1OC
InChIInChI=1S/C22H25F2NO4/c1-4-13-28-19-11-9-17(14-20(19)27-3)15(2)25-21(26)12-10-16-7-5-6-8-18(16)29-22(23)24/h5-12,14-15,22H,4,13H2,1-3H3,(H,25,26)/b12-10+
InChIKeyYQXORXWPZGZYLS-ZRDIBKRKSA-N
XLogP4.98
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92672766
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55748515
(E)-3-(2-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 30381442
(E)-3-(2-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 17329451
(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92682297
3-(2,6-difluorophenyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide
CID 55797709
(E)-N-[1-(3,4-dimethoxyphenyl)propyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 132653574
N'-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-4-ethoxy-3-methoxybenzohydrazide
CID 24609581
(E)-3-(2,6-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 28560821
3-(3-methoxy-4-pentoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4174981
N'-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-3,4-dimethoxybenzohydrazide
CID 26025403
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide (CID 55747210) is (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide is CCCOc1ccc(C(C)NC(=O)/C=C/c2ccccc2OC(F)F)cc1OC.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is YQXORXWPZGZYLS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H25F2NO4/c1-4-13-28-19-11-9-17(14-20(19)27-3)15(2)25-21(26)12-10-16-7-5-6-8-18(16)29-22(23)24/h5-12,14-15,22H,4,13H2,1-3H3,(H,25,26)/b12-10+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 405.44 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55747210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).