(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C27H22Br2FN3O2 — CID 124534184

IUPAC(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H22Br2FN3O2/c28-23-15-19(16-24(29)26(23)35-18-20-6-4-5-9-25(20)30)14-21(17-31)27(34)33-12-10-32(11-13-33)22-7-2-1-3-8-22/h1-9,14-16H,10-13,18H2/b21-14-
InChIKeyIMQLJSTVYMUELP-STZFKDTASA-N
MW599.30 g/mol
LogP6.19
Rot. Bonds6

About (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 124534184) has the molecular formula C27H22Br2FN3O2 and a molecular weight of 599.30 g/mol. Its IUPAC name is (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID124534184
Molecular FormulaC27H22Br2FN3O2
Molecular Weight599.30 g/mol
Exact Mass597.01
IUPAC Name(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H22Br2FN3O2/c28-23-15-19(16-24(29)26(23)35-18-20-6-4-5-9-25(20)30)14-21(17-31)27(34)33-12-10-32(11-13-33)22-7-2-1-3-8-22/h1-9,14-16H,10-13,18H2/b21-14-
InChIKeyIMQLJSTVYMUELP-STZFKDTASA-N
XLogP6.19
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.30
LogP ≤ 56.19
H-Bond Donors ≤ 50
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-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534185
2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid
CID 124534190
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534199
(Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534211
(Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534307
4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 124534313
2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 4032159
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534238
(Z)-3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534312
2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 124534322
(Z)-2-cyano-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126246995
(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534350

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 124534184) is (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is N#C/C(=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is IMQLJSTVYMUELP-STZFKDTASA-N. The full InChI is InChI=1S/C27H22Br2FN3O2/c28-23-15-19(16-24(29)26(23)35-18-20-6-4-5-9-25(20)30)14-21(17-31)27(34)33-12-10-32(11-13-33)22-7-2-1-3-8-22/h1-9,14-16H,10-13,18H2/b21-14-.
What are the key properties of (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 599.30 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 124534184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).