(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide

C19H11Cl2FN2O2 — CID 126050890

IUPAC(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H11Cl2FN2O2/c1-2-7-26-18-12(9-14(20)10-17(18)21)8-13(11-23)19(25)24-16-5-3-15(22)4-6-16/h1,3-6,8-10H,7H2,(H,24,25)/b13-8+
InChIKeyCNYUNLNNNZNMRV-MDWZMJQESA-N
MW389.21 g/mol
LogP4.69
Rot. Bonds5

About (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126050890) has the molecular formula C19H11Cl2FN2O2 and a molecular weight of 389.21 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126050890
Molecular FormulaC19H11Cl2FN2O2
Molecular Weight389.21 g/mol
Exact Mass388.02
IUPAC Name(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
SMILESC#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H11Cl2FN2O2/c1-2-7-26-18-12(9-14(20)10-17(18)21)8-13(11-23)19(25)24-16-5-3-15(22)4-6-16/h1,3-6,8-10H,7H2,(H,24,25)/b13-8+
InChIKeyCNYUNLNNNZNMRV-MDWZMJQESA-N
XLogP4.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126055928
(E)-N-(2-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)prop-2-enamide
CID 126052031
(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126056013
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 126051792
(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
2-cyano-3-[3,5-dichloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 3584211
(E)-2-cyano-3-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126232644
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)prop-2-enamide
CID 1494373
(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)prop-2-enamide
CID 126056733
2-cyano-3-[3,5-dichloro-2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-N-phenylprop-2-enamide
CID 5126412
(E)-2-cyano-3-[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126055079
methyl 4-[[(E)-3-[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126045704

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide (CID 126050890) is (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide is C#CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is CNYUNLNNNZNMRV-MDWZMJQESA-N. The full InChI is InChI=1S/C19H11Cl2FN2O2/c1-2-7-26-18-12(9-14(20)10-17(18)21)8-13(11-23)19(25)24-16-5-3-15(22)4-6-16/h1,3-6,8-10H,7H2,(H,24,25)/b13-8+.
What are the key properties of (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 389.21 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126050890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).