(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile

C22H13BrCl2N2O3 — CID 126376761

IUPAC(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13BrCl2N2O3/c23-19-9-14(8-17(12-26)15-5-3-6-18(11-15)27(28)29)10-21(25)22(19)30-13-16-4-1-2-7-20(16)24/h1-11H,13H2/b17-8-
InChIKeySFKQJKUGKRIUTJ-IUXPMGMMSA-N
MW504.17 g/mol
LogP7.31
Rot. Bonds6

About (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile

(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 126376761) has the molecular formula C22H13BrCl2N2O3 and a molecular weight of 504.17 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID126376761
Molecular FormulaC22H13BrCl2N2O3
Molecular Weight504.17 g/mol
Exact Mass501.95
IUPAC Name(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13BrCl2N2O3/c23-19-9-14(8-17(12-26)15-5-3-6-18(11-15)27(28)29)10-21(25)22(19)30-13-16-4-1-2-7-20(16)24/h1-11H,13H2/b17-8-
InChIKeySFKQJKUGKRIUTJ-IUXPMGMMSA-N
XLogP7.31
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.17
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376694
(Z)-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126049120
3-(3,5-dibromo-4-prop-2-enoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4000516
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3376123
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550314
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126052125
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126061462
2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126207514

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 126376761) is (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is SFKQJKUGKRIUTJ-IUXPMGMMSA-N. The full InChI is InChI=1S/C22H13BrCl2N2O3/c23-19-9-14(8-17(12-26)15-5-3-6-18(11-15)27(28)29)10-21(25)22(19)30-13-16-4-1-2-7-20(16)24/h1-11H,13H2/b17-8-.
What are the key properties of (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
(E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 504.17 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126376761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).