(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide

C22H20BrClN2O2 — CID 17255348

IUPAC(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1OCc1ccccc1Cl)C(=O)NC1CCCC1
InChIInChI=1S/C22H20BrClN2O2/c23-18-9-10-21(28-14-15-5-1-4-8-20(15)24)16(12-18)11-17(13-25)22(27)26-19-6-2-3-7-19/h1,4-5,8-12,19H,2-3,6-7,14H2,(H,26,27)/b17-11+
InChIKeyWZMFRMXWNUFTDU-GZTJUZNOSA-N
MW459.77 g/mol
LogP5.65
Rot. Bonds6

About (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide

(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 17255348) has the molecular formula C22H20BrClN2O2 and a molecular weight of 459.77 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID17255348
Molecular FormulaC22H20BrClN2O2
Molecular Weight459.77 g/mol
Exact Mass458.04
IUPAC Name(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1OCc1ccccc1Cl)C(=O)NC1CCCC1
InChIInChI=1S/C22H20BrClN2O2/c23-18-9-10-21(28-14-15-5-1-4-8-20(15)24)16(12-18)11-17(13-25)22(27)26-19-6-2-3-7-19/h1,4-5,8-12,19H,2-3,6-7,14H2,(H,26,27)/b17-11+
InChIKeyWZMFRMXWNUFTDU-GZTJUZNOSA-N
XLogP5.65
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.77
LogP ≤ 55.65
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)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126196299
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865813
(Z)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197714
(E)-2-cyano-N-cyclohexyl-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 6014897
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3951064
(Z)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534776
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enamide
CID 126197947
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
CID 126198064
methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 17375810
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 7967077

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide (CID 17255348) is (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide is N#C/C(=C\c1cc(Br)ccc1OCc1ccccc1Cl)C(=O)NC1CCCC1.
What is the InChIKey of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is WZMFRMXWNUFTDU-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H20BrClN2O2/c23-18-9-10-21(28-14-15-5-1-4-8-20(15)24)16(12-18)11-17(13-25)22(27)26-19-6-2-3-7-19/h1,4-5,8-12,19H,2-3,6-7,14H2,(H,26,27)/b17-11+.
What are the key properties of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide?
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 459.77 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 17255348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).