(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

C22H23ClN2O3 — CID 30831570

IUPAC(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc1OC
InChIInChI=1S/C22H23ClN2O3/c1-3-11-28-21-19(23)13-17(14-20(21)27-2)12-18(15-24)22(26)25-10-9-16-7-5-4-6-8-16/h4-8,12-14H,3,9-11H2,1-2H3,(H,25,26)/b18-12+
InChIKeyPWMWORHNKSPILI-LDADJPATSA-N
MW398.89 g/mol
LogP4.40
Rot. Bonds9

About (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (PubChem CID 30831570) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
PubChem CID30831570
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESCCCOc1c(Cl)cc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc1OC
InChIInChI=1S/C22H23ClN2O3/c1-3-11-28-21-19(23)13-17(14-20(21)27-2)12-18(15-24)22(26)25-10-9-16-7-5-4-6-8-16/h4-8,12-14H,3,9-11H2,1-2H3,(H,25,26)/b18-12+
InChIKeyPWMWORHNKSPILI-LDADJPATSA-N
XLogP4.40
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.40
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

(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284
3-[3-chloro-5-methoxy-4-(3-phenylpropoxy)phenyl]-2-cyanoprop-2-enoic acid
CID 20984764
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
(Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide
CID 19183896
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235969
N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
CID 5123972
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (CID 30831570) is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is CCCOc1c(Cl)cc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is PWMWORHNKSPILI-LDADJPATSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-3-11-28-21-19(23)13-17(14-20(21)27-2)12-18(15-24)22(26)25-10-9-16-7-5-4-6-8-16/h4-8,12-14H,3,9-11H2,1-2H3,(H,25,26)/b18-12+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 398.89 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 30831570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).