(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

C23H14Cl2F2N2O2 — CID 126056013

IUPAC(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1OCc1cccc(F)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H14Cl2F2N2O2/c24-17-10-15(9-16(12-28)23(30)29-20-6-4-18(26)5-7-20)22(21(25)11-17)31-13-14-2-1-3-19(27)8-14/h1-11H,13H2,(H,29,30)/b16-9+
InChIKeyXAODOKZANBKGKG-CXUHLZMHSA-N
MW459.28 g/mol
LogP6.40
Rot. Bonds6

About (E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 126056013) has the molecular formula C23H14Cl2F2N2O2 and a molecular weight of 459.28 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID126056013
Molecular FormulaC23H14Cl2F2N2O2
Molecular Weight459.28 g/mol
Exact Mass458.04
IUPAC Name(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)cc(Cl)c1OCc1cccc(F)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H14Cl2F2N2O2/c24-17-10-15(9-16(12-28)23(30)29-20-6-4-18(26)5-7-20)22(21(25)11-17)31-13-14-2-1-3-19(27)8-14/h1-11H,13H2,(H,29,30)/b16-9+
InChIKeyXAODOKZANBKGKG-CXUHLZMHSA-N
XLogP6.40
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.28
LogP ≤ 56.40
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'}

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Related Compounds

(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
(E)-2-cyano-3-(3,5-dichloro-2-prop-2-ynoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126050890
(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126061782
(E)-2-cyano-3-[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126056488
3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 2888942
(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126045003
(E)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126056257
(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
(E)-N-(3-chlorophenyl)-2-cyano-3-(3,5-dichloro-2-prop-2-enoxyphenyl)prop-2-enamide
CID 126056733
(E)-2-cyano-3-[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126049940
(E)-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126048382

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 126056013) is (E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is N#C/C(=C\c1cc(Cl)cc(Cl)c1OCc1cccc(F)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is XAODOKZANBKGKG-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H14Cl2F2N2O2/c24-17-10-15(9-16(12-28)23(30)29-20-6-4-18(26)5-7-20)22(21(25)11-17)31-13-14-2-1-3-19(27)8-14/h1-11H,13H2,(H,29,30)/b16-9+.
What are the key properties of (E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-2-cyano-3-[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 459.28 g/mol, XLogP of 6.40, 6 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-[(3-fluorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 126056013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).