(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile

C20H14BrNO — CID 2243420

IUPAC(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
SMILESCOc1ccc2ccccc2c1/C=C(/C#N)c1ccc(Br)cc1
InChIInChI=1S/C20H14BrNO/c1-23-20-11-8-15-4-2-3-5-18(15)19(20)12-16(13-22)14-6-9-17(21)10-7-14/h2-12H,1H3/b16-12-
InChIKeyYBNVBPGIRSQZKR-VBKFSLOCSA-N
MW364.24 g/mol
LogP5.68
Rot. Bonds3

About (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile

(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile (PubChem CID 2243420) has the molecular formula C20H14BrNO and a molecular weight of 364.24 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
PubChem CID2243420
Molecular FormulaC20H14BrNO
Molecular Weight364.24 g/mol
Exact Mass363.03
IUPAC Name(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
SMILESCOc1ccc2ccccc2c1/C=C(/C#N)c1ccc(Br)cc1
InChIInChI=1S/C20H14BrNO/c1-23-20-11-8-15-4-2-3-5-18(15)19(20)12-16(13-22)14-6-9-17(21)10-7-14/h2-12H,1H3/b16-12-
InChIKeyYBNVBPGIRSQZKR-VBKFSLOCSA-N
XLogP5.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.24
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243419
(Z)-2-(4-iodophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 126377624
2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315
(Z)-2-cyano-3-(2-methoxynaphthalen-1-yl)-N-methylprop-2-enamide
CID 19183485
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 17392536
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
2-(4-chlorophenyl)sulfonyl-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 3290672
N-benzyl-2-cyano-3-(2-methoxynaphthalen-1-yl)prop-2-enamide
CID 4520205

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile (CID 2243420) is (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile is COc1ccc2ccccc2c1/C=C(/C#N)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile?
The InChIKey is YBNVBPGIRSQZKR-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H14BrNO/c1-23-20-11-8-15-4-2-3-5-18(15)19(20)12-16(13-22)14-6-9-17(21)10-7-14/h2-12H,1H3/b16-12-.
What are the key properties of (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile?
(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile has a molecular weight of 364.24 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile is sourced from PubChem (CID 2243420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).