3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile

C27H19BrClNO2 — CID 4588218

IUPAC3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C27H19BrClNO2/c1-31-26-15-19(13-22(16-30)23-8-4-5-9-25(23)29)14-24(28)27(26)32-17-18-10-11-20-6-2-3-7-21(20)12-18/h2-15H,17H2,1H3
InChIKeyGSMXBKKUGBAEEC-UHFFFAOYSA-N
MW504.81 g/mol
LogP7.91
Rot. Bonds6

About 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile

3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 4588218) has the molecular formula C27H19BrClNO2 and a molecular weight of 504.81 g/mol. Its IUPAC name is 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID4588218
Molecular FormulaC27H19BrClNO2
Molecular Weight504.81 g/mol
Exact Mass503.03
IUPAC Name3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2Cl)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C27H19BrClNO2/c1-31-26-15-19(13-22(16-30)23-8-4-5-9-25(23)29)14-24(28)27(26)32-17-18-10-11-20-6-2-3-7-21(20)12-18/h2-15H,17H2,1H3
InChIKeyGSMXBKKUGBAEEC-UHFFFAOYSA-N
XLogP7.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(2-chlorophenyl)-3-[3,5-dichloro-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 5105392
3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 4276281
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 3466103
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3894704
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
3-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4563145
4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 126372283

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (CID 4588218) is 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccccc2Cl)cc(Br)c1OCc1ccc2ccccc2c1.
What is the InChIKey of 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is GSMXBKKUGBAEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrClNO2/c1-31-26-15-19(13-22(16-30)23-8-4-5-9-25(23)29)14-24(28)27(26)32-17-18-10-11-20-6-2-3-7-21(20)12-18/h2-15H,17H2,1H3.
What are the key properties of 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 504.81 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 4588218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).