(Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C26H23BrN2O4 — CID 126092025

IUPAC(Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)C(=O)N2CCOCC2)c(Br)cc1OCc1cccc2ccccc12
InChIInChI=1S/C26H23BrN2O4/c1-31-24-14-20(13-21(16-28)26(30)29-9-11-32-12-10-29)23(27)15-25(24)33-17-19-7-4-6-18-5-2-3-8-22(18)19/h2-8,13-15H,9-12,17H2,1H3/b21-13-
InChIKeyZLWSVAZVENSJSY-BKUYFWCQSA-N
MW507.38 g/mol
LogP4.96
Rot. Bonds6

About (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126092025) has the molecular formula C26H23BrN2O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID126092025
Molecular FormulaC26H23BrN2O4
Molecular Weight507.38 g/mol
Exact Mass506.08
IUPAC Name(Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)C(=O)N2CCOCC2)c(Br)cc1OCc1cccc2ccccc12
InChIInChI=1S/C26H23BrN2O4/c1-31-24-14-20(13-21(16-28)26(30)29-9-11-32-12-10-29)23(27)15-25(24)33-17-19-7-4-6-18-5-2-3-8-22(18)19/h2-8,13-15H,9-12,17H2,1H3/b21-13-
InChIKeyZLWSVAZVENSJSY-BKUYFWCQSA-N
XLogP4.96
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534339
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3992222
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3481131
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 19229009
(Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126007002
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-methylprop-2-enamide
CID 126083785
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(5E)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126140622
(Z)-2-benzoyl-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 74766270
(Z)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126259043
(Z)-3-[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534336

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126092025) is (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)c(Br)cc1OCc1cccc2ccccc12.
What is the InChIKey of (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is ZLWSVAZVENSJSY-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H23BrN2O4/c1-31-24-14-20(13-21(16-28)26(30)29-9-11-32-12-10-29)23(27)15-25(24)33-17-19-7-4-6-18-5-2-3-8-22(18)19/h2-8,13-15H,9-12,17H2,1H3/b21-13-.
What are the key properties of (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 507.38 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126092025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).