(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide

C19H16ClFN2O3 — CID 75460214

IUPAC(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(N)=O)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C19H16ClFN2O3/c1-2-25-18-9-12(8-13(10-22)19(23)24)6-7-17(18)26-11-14-15(20)4-3-5-16(14)21/h3-9H,2,11H2,1H3,(H2,23,24)/b13-8-
InChIKeyFEYUWMQVMZHAQD-JYRVWZFOSA-N
MW374.80 g/mol
LogP3.85
Rot. Bonds7

About (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide

(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 75460214) has the molecular formula C19H16ClFN2O3 and a molecular weight of 374.80 g/mol. Its IUPAC name is (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
PubChem CID75460214
Molecular FormulaC19H16ClFN2O3
Molecular Weight374.80 g/mol
Exact Mass374.08
IUPAC Name(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(N)=O)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C19H16ClFN2O3/c1-2-25-18-9-12(8-13(10-22)19(23)24)6-7-17(18)26-11-14-15(20)4-3-5-16(14)21/h3-9H,2,11H2,1H3,(H2,23,24)/b13-8-
InChIKeyFEYUWMQVMZHAQD-JYRVWZFOSA-N
XLogP3.85
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxybenzoic acid
CID 22685655
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enethioamide
CID 2240847
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 1186479
(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6150631
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865
(Z)-2-cyano-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 17278171
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide (CID 75460214) is (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide is CCOc1cc(/C=C(/C#N)C(N)=O)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide?
The InChIKey is FEYUWMQVMZHAQD-JYRVWZFOSA-N. The full InChI is InChI=1S/C19H16ClFN2O3/c1-2-25-18-9-12(8-13(10-22)19(23)24)6-7-17(18)26-11-14-15(20)4-3-5-16(14)21/h3-9H,2,11H2,1H3,(H2,23,24)/b13-8-.
What are the key properties of (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide?
(Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 374.80 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 75460214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).