(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide

C21H21ClN2O3 — CID 55595175

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NC(C)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C21H21ClN2O3/c1-4-27-21-18(22)11-16(12-19(21)26-3)7-10-20(25)24-14(2)17-8-5-15(13-23)6-9-17/h5-12,14H,4H2,1-3H3,(H,24,25)/b10-7+
InChIKeyGKXIGLYYSZGZNV-JXMROGBWSA-N
MW384.86 g/mol
LogP4.51
Rot. Bonds7

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide (PubChem CID 55595175) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide
PubChem CID55595175
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NC(C)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C21H21ClN2O3/c1-4-27-21-18(22)11-16(12-19(21)26-3)7-10-20(25)24-14(2)17-8-5-15(13-23)6-9-17/h5-12,14H,4H2,1-3H3,(H,24,25)/b10-7+
InChIKeyGKXIGLYYSZGZNV-JXMROGBWSA-N
XLogP4.51
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.51
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)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 78775732
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56536847
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N'-[2-(4-cyanophenoxy)acetyl]prop-2-enehydrazide
CID 9471671
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 23474166
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480415
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-(3-cyanophenyl)prop-2-enamide
CID 26727852
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9263046

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide (CID 55595175) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)NC(C)c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide?
The InChIKey is GKXIGLYYSZGZNV-JXMROGBWSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-4-27-21-18(22)11-16(12-19(21)26-3)7-10-20(25)24-14(2)17-8-5-15(13-23)6-9-17/h5-12,14H,4H2,1-3H3,(H,24,25)/b10-7+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide has a molecular weight of 384.86 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[1-(4-cyanophenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 55595175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).