(Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

C31H25BrN2O2 — CID 124534484

IUPAC(Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C31H25BrN2O2/c1-3-6-26-16-23(17-27(19-33)31(35)34-28-13-9-21(2)10-14-28)18-29(32)30(26)36-20-22-11-12-24-7-4-5-8-25(24)15-22/h3-5,7-18H,1,6,20H2,2H3,(H,34,35)/b27-17-
InChIKeyVDTHCXALYWTEMS-PKAZHMFMSA-N
MW537.46 g/mol
LogP7.76
Rot. Bonds8

About (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide

(Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (PubChem CID 124534484) has the molecular formula C31H25BrN2O2 and a molecular weight of 537.46 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
PubChem CID124534484
Molecular FormulaC31H25BrN2O2
Molecular Weight537.46 g/mol
Exact Mass536.11
IUPAC Name(Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C31H25BrN2O2/c1-3-6-26-16-23(17-27(19-33)31(35)34-28-13-9-21(2)10-14-28)18-29(32)30(26)36-20-22-11-12-24-7-4-5-8-25(24)15-22/h3-5,7-18H,1,6,20H2,2H3,(H,34,35)/b27-17-
InChIKeyVDTHCXALYWTEMS-PKAZHMFMSA-N
XLogP7.76
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534485
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide
CID 126000599
(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534474
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126077174
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 21234560
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126080010
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534736
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide (CID 124534484) is (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc(Br)c1OCc1ccc2ccccc2c1.
What is the InChIKey of (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is VDTHCXALYWTEMS-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H25BrN2O2/c1-3-6-26-16-23(17-27(19-33)31(35)34-28-13-9-21(2)10-14-28)18-29(32)30(26)36-20-22-11-12-24-7-4-5-8-25(24)15-22/h3-5,7-18H,1,6,20H2,2H3,(H,34,35)/b27-17-.
What are the key properties of (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide?
(Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 537.46 g/mol, XLogP of 7.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 124534484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).